EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L8O2GV23DC
EPA CompTox	DTXSID3020754

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L8O2GV23DC

EPA CompTox

DTXSID3020754


InChI Key	JQUKCPUPFALELS-UHFFFAOYSA-N
Smiles	[H+].[Cl-].COc1cc(ccc1c2[nH]c3cnccc3n2)[S](C)=O
InChI	InChI=1S/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)

InChI Key

JQUKCPUPFALELS-UHFFFAOYSA-N

Smiles

[H+].[Cl-].COc1cc(ccc1c2[nH]c3cnccc3n2)[S](C)=O

InChI

InChI=1S/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)

Property Name	Value
Molecular Formula	C14H13N3O2S1
Molecular Weight	287.07
AlogP	2.37
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	67.87
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H13N3O2S1

Molecular Weight

287.07

AlogP

2.37

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

67.87

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	86315-52-8
NORMAN SUSDAT
FDA SRS	L8O2GV23DC

Resources

Reference

CAS NUMBER

86315-52-8

NORMAN SUSDAT

FDA SRS

L8O2GV23DC

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

2-(2-METHOXY-4-(METHYLSULFINYL)PHENYL)-1H-IMIDAZO(4,5-C)PYRIDINE

Structure

Physicochemical Descriptors

Cross References