EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6JA2K09914
EPA CompTox	DTXSID90857020

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6JA2K09914

EPA CompTox

DTXSID90857020


InChI Key	OOSRPGUQJAKBLV-UHFFFAOYSA-N
Smiles	CCCC(C(=O)C1=CC=CS1)N2CCCC2
InChI	InChI=1S/C13H19NOS/c1-2-6-11(14-8-3-4-9-14)13(15)12-7-5-10-16-12/h5,7,10-11H,2-4,6,8-9H2,1H3

InChI Key

OOSRPGUQJAKBLV-UHFFFAOYSA-N

Smiles

CCCC(C(=O)C1=CC=CS1)N2CCCC2

InChI

InChI=1S/C13H19NOS/c1-2-6-11(14-8-3-4-9-14)13(15)12-7-5-10-16-12/h5,7,10-11H,2-4,6,8-9H2,1H3

Property Name	Value
Molecular Formula	C13H19N1O1S1
Molecular Weight	237.12
AlogP	3.2
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	20.31
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H19N1O1S1

Molecular Weight

237.12

AlogP

3.2

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

20.31

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1400742-66-6
NORMAN SUSDAT
FDA SRS	6JA2K09914
PubChem	71721462
ChemSpider	29738196.0

Resources

Reference

CAS NUMBER

1400742-66-6

NORMAN SUSDAT

FDA SRS

6JA2K09914

PubChem

71721462

ChemSpider

29738196.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(PYRROLIDIN-1-YL)-1-(THIOPHEN-2-YL)PENTAN-1-ONE

Structure

Physicochemical Descriptors

Cross References