EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2N3SPH9RQG
EPA CompTox	DTXSID2074742

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2N3SPH9RQG

EPA CompTox

DTXSID2074742


InChI Key	UTOHZQYBSYOOGC-UHFFFAOYSA-N
Smiles	CC(C)n1n(C(=O)SCC=C)c(N)c(-c2ccccc2C)c1=O
InChI	InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3

InChI Key

UTOHZQYBSYOOGC-UHFFFAOYSA-N

Smiles

CC(C)n1n(C(=O)SCC=C)c(N)c(-c2ccccc2C)c1=O

InChI

InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3

Property Name	Value
Molecular Formula	C17H21N3O2S1
Molecular Weight	331.14
AlogP	3.68
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	70.02
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H21N3O2S1

Molecular Weight

331.14

AlogP

3.68

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

70.02

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	473798-59-3
NORMAN SUSDAT
FDA SRS	2N3SPH9RQG
PubChem	11493665
ChemSpider	9668471.0

Resources

Reference

CAS NUMBER

473798-59-3

NORMAN SUSDAT

FDA SRS

2N3SPH9RQG

PubChem

11493665

ChemSpider

9668471.0

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

FENPYRAZAMINE

Structure

Physicochemical Descriptors

Cross References