EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	80L868CDW0
EPA CompTox	DTXSID90197337

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

80L868CDW0

EPA CompTox

DTXSID90197337


InChI Key	BGPSRMUUQQTZFB-UHFFFAOYSA-N
Smiles	CCCc1nn(C)c2c1nc([nH]c2=S)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1
InChI	InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33)

InChI Key

BGPSRMUUQQTZFB-UHFFFAOYSA-N

Smiles

CCCc1nn(C)c2c1nc([nH]c2=S)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1

InChI

InChI=1S/C23H32N6O3S2/c1-5-8-18-20-21(27(4)26-18)23(33)25-22(24-20)17-15-16(9-10-19(17)32-7-3)34(30,31)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,33)

Property Name	Value
Molecular Formula	C23H32N6O3S2
Molecular Weight	504.2
AlogP	3.37
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	96.35
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H32N6O3S2

Molecular Weight

504.2

AlogP

3.37

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

96.35

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	479073-80-8
NORMAN SUSDAT
FDA SRS	80L868CDW0
PubChem	10207456
ChemSpider	8382953.0

Resources

Reference

CAS NUMBER

479073-80-8

NORMAN SUSDAT

FDA SRS

80L868CDW0

PubChem

10207456

ChemSpider

8382953.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THIOHOMOSILDENAFIL

Structure

Physicochemical Descriptors

Cross References