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2-[4-[2-[(5-Chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]-2-methylphenyl]sulfanylacetic acid

HCID 58712951
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCN(CCOc1ccc(SCC(=O)O)c(C)c1)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIKey
NHFHBDAFLCHZRM-UHFFFAOYSA-N
Molecular formula
C23H26ClNO5S3
Average molar mass
528.1 g/mol

Names & identifiers

Preferred name
2-[4-[2-[(5-Chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]-2-methylphenyl]sulfanylacetic acid
IUPAC
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]-2-methylphenyl]sulfanylacetic acid

Names & synonyms

SCHEMBL3680846

Database identifiers

PubChem CID
58712951

Properties

Computed structural properties

XLogP
6.4
Topological polar surface area
146 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
8
Rotatable bonds
11
Heavy atoms
33
Formal charge
0
Complexity
749

Related reactions

1 records
New reaction record
HRID 311793 reaction equation
HRID 311793As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

Compound notes

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