EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80383803

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80383803


InChI Key	YKSQPGLJCBOZNG-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C=C(N2)C3=CC=CS3
InChI	InChI=1S/C12H9NS/c1-2-5-10-9(4-1)8-11(13-10)12-6-3-7-14-12/h1-8,13H

InChI Key

YKSQPGLJCBOZNG-UHFFFAOYSA-N

Smiles

C1=CC=C2C(=C1)C=C(N2)C3=CC=CS3

InChI

InChI=1S/C12H9NS/c1-2-5-10-9(4-1)8-11(13-10)12-6-3-7-14-12/h1-8,13H

Property Name	Value
Molecular Formula	C12H9N1S1
Molecular Weight	199.05
AlogP	3.9
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	15.79
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H9N1S1

Molecular Weight

199.05

AlogP

3.9

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

15.79

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	55968-16-6
NORMAN SUSDAT
PubChem	2795653
ChemSpider	2074530.0

Resources

Reference

CAS NUMBER

55968-16-6

NORMAN SUSDAT

PubChem

2795653

ChemSpider

2074530.0

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

2-(THIOPHEN-2-YL)-1H-INDOLE

Structure

Physicochemical Descriptors

Cross References