EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7318FJ13YJ
EPA CompTox	DTXSID2091542

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7318FJ13YJ

EPA CompTox

DTXSID2091542


InChI Key	GFBKORZTTCHDGY-UWVJOHFNSA-N
Smiles	CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChI	InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-

InChI Key

GFBKORZTTCHDGY-UWVJOHFNSA-N

Smiles

CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1

InChI

InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-

Property Name	Value
Molecular Formula	C23H29N3O2S2
Molecular Weight	443.17
AlogP	3.47
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	43.86
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H29N3O2S2

Molecular Weight

443.17

AlogP

3.47

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

43.86

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	3313-26-6
NORMAN SUSDAT
FDA SRS	7318FJ13YJ
PubChem	941651

Resources

Reference

CAS NUMBER

3313-26-6

NORMAN SUSDAT

FDA SRS

7318FJ13YJ

PubChem

941651

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

(Z)-THIOTHIXENE

Structure

Physicochemical Descriptors

Cross References