EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2069868

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2069868


InChI Key	QFMUFGXGLWRZKO-UHFFFAOYSA-N
Smiles	CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1nc2ccc(cc2s1)S(=O)(=O)C
InChI	InChI=1S/C21H21N5O4S2/c1-15(27)30-13-12-26(11-3-10-22)17-6-4-16(5-7-17)24-25-21-23-19-9-8-18(32(2,28)29)14-20(19)31-21/h4-9,14H,3,11-13H2,1-2H3/b25-24+

InChI Key

QFMUFGXGLWRZKO-UHFFFAOYSA-N

Smiles

CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1nc2ccc(cc2s1)S(=O)(=O)C

InChI

InChI=1S/C21H21N5O4S2/c1-15(27)30-13-12-26(11-3-10-22)17-6-4-16(5-7-17)24-25-21-23-19-9-8-18(32(2,28)29)14-20(19)31-21/h4-9,14H,3,11-13H2,1-2H3/b25-24+

Property Name	Value
Molecular Formula	C21H21N5O4S2
Molecular Weight	471.1
AlogP	4.4
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	9.0
Polar Surface Area	125.08
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H21N5O4S2

Molecular Weight

471.1

AlogP

4.4

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

9.0

Polar Surface Area

125.08

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	63467-09-4
NORMAN SUSDAT
PubChem	113250
ChemSpider	101497.0

Resources

Reference

CAS NUMBER

63467-09-4

NORMAN SUSDAT

PubChem

113250

ChemSpider

101497.0

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...

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Last update: Monday, 3 November 2025

PROPANENITRILE, 3-[[2-(ACETYLOXY)ETHYL][4-[[6-(METHYLSULFONYL)-2-BENZOTHIAZOLYL]AZO]PHENYL]AMINO]-

Structure

Physicochemical Descriptors

Cross References