2-(4-(2-chlorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxylic acid

HCID 57900430

Basic information

Standard SMILES
O=C(O)c1ccc2c(c1)OCCc1cc(-c3n[nH]c(=O)n3-c3ccccc3Cl)sc1-2
InChIKey
CDRXXHDDIMGBCE-UHFFFAOYSA-N
Molecular formula
C21H14ClN3O4S
Average molar mass
439.9 g/mol

Names & identifiers

Preferred name
2-(4-(2-chlorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxylic acid
IUPAC
2-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxylic acid

Names & synonyms

SCHEMBL1040129CDRXXHDDIMGBCE-UHFFFAOYSA-N2-(4-(2-chlorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxylic acid

Database identifiers

PubChem CID
57900430

Properties

Computed structural properties

XLogP
4.4
Topological polar surface area
119 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
3
Heavy atoms
30

Related reactions

17 records

Linked notes

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