EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	48DU8Q9UAU
EPA CompTox	DTXSID5068079

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

48DU8Q9UAU

EPA CompTox

DTXSID5068079


InChI Key	VBVAVBCYMYWNOU-UHFFFAOYSA-N
Smiles	CCN(CC)c1cc2c(cc1)cc(c1nc3c(s1)cccc3)c(=O)o2
InChI	InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3

InChI Key

VBVAVBCYMYWNOU-UHFFFAOYSA-N

Smiles

CCN(CC)c1cc2c(cc1)cc(c1nc3c(s1)cccc3)c(=O)o2

InChI

InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C20H18N2O2S1
Molecular Weight	350.11
AlogP	4.92
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	46.34
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H18N2O2S1

Molecular Weight

350.11

AlogP

4.92

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

46.34

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	38215-36-0
NORMAN SUSDAT
FDA SRS	48DU8Q9UAU
PubChem	100334
ChemSpider	90668.0

Resources

Reference

CAS NUMBER

38215-36-0

NORMAN SUSDAT

FDA SRS

48DU8Q9UAU

PubChem

100334

ChemSpider

90668.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

2H-1-BENZOPYRAN-2-ONE, 3-(2-BENZOTHIAZOLYL)-7-(DIETHYLAMINO)-

Structure

Physicochemical Descriptors

Cross References