EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MR28U787Z2

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MR28U787Z2


InChI Key	QSKVYHYMQQQAFS-UHFFFAOYSA-N
Smiles	Clc1ccc(CC2C(=O)N=C3SCCN3C2=O)cc1
InChI	InChI=1S/C13H11ClN2O2S/c14-9-3-1-8(2-4-9)7-10-11(17)15-13-16(12(10)18)5-6-19-13/h1-4,10H,5-7H2

InChI Key

QSKVYHYMQQQAFS-UHFFFAOYSA-N

Smiles

Clc1ccc(CC2C(=O)N=C3SCCN3C2=O)cc1

InChI

InChI=1S/C13H11ClN2O2S/c14-9-3-1-8(2-4-9)7-10-11(17)15-13-16(12(10)18)5-6-19-13/h1-4,10H,5-7H2

Property Name	Value
Molecular Formula	C13H11Cl1N2O2S1
Molecular Weight	294.02
AlogP	1.97
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	49.74
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H11Cl1N2O2S1

Molecular Weight

294.02

AlogP

1.97

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

49.74

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	75963-52-9
NORMAN SUSDAT
FDA SRS	MR28U787Z2

Resources

Reference

CAS NUMBER

75963-52-9

NORMAN SUSDAT

FDA SRS

MR28U787Z2

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

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Structure

Physicochemical Descriptors

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