EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	FJJNRKHLRYUGJW-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)C1=C(CBr)CS(=O)C2C(NC(=O)Cc3ccccc3)C(=O)N12
InChI	InChI=1S/C20H23BrN2O5S/c1-20(2,3)28-19(26)16-13(10-21)11-29(27)18-15(17(25)23(16)18)22-14(24)9-12-7-5-4-6-8-12/h4-8,15,18H,9-11H2,1-3H3,(H,22,24)

InChI Key

FJJNRKHLRYUGJW-UHFFFAOYSA-N

Smiles

CC(C)(C)OC(=O)C1=C(CBr)CS(=O)C2C(NC(=O)Cc3ccccc3)C(=O)N12

InChI

InChI=1S/C20H23BrN2O5S/c1-20(2,3)28-19(26)16-13(10-21)11-29(27)18-15(17(25)23(16)18)22-14(24)9-12-7-5-4-6-8-12/h4-8,15,18H,9-11H2,1-3H3,(H,22,24)

Property Name	Value
Molecular Formula	C20H23Br1N2O5S1
Molecular Weight	482.05
AlogP	2.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	96.27
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H23Br1N2O5S1

Molecular Weight

482.05

AlogP

2.48

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

96.27

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	33610-13-8
NORMAN SUSDAT
ChemSpider	9104226.0

Resources

Reference

CAS NUMBER

33610-13-8

NORMAN SUSDAT

ChemSpider

9104226.0

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

TERT-BUTYL (5S,6R,7R)-3-BROMOMETHYL-5,8-DIOXO-7-(2-PHENYLACETAMIDO)-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References