2-(3-amino-1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl)-N-(2-hydroxyethyl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxamide

HCID 58204151

Basic information

Standard SMILES
Nc1nc(-c2cc3c(s2)-c2ccc(C(=O)NCCO)cc2OCC3)n(-c2ccc(F)cc2F)n1
InChIKey
NTTQRVWJMFCSRH-UHFFFAOYSA-N
Molecular formula
C23H19F2N5O3S
Average molar mass
483.5 g/mol
Monoisotopic mass
483.11766698

Names & identifiers

Preferred name
2-(3-amino-1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl)-N-(2-hydroxyethyl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxamide
IUPAC
2-[5-amino-2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(2-hydroxyethyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide

Names & synonyms

SCHEMBL1516810NTTQRVWJMFCSRH-UHFFFAOYSA-N2-(3-amino-1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl)-N-(2-hydroxyethyl)-4,5-dihydrobenzo[b]thieno[2,3-d]oxepine-8-carboxamide

Database identifiers

PubChem CID
58204151

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
144 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
9
Rotatable bonds
5
Heavy atoms
34

Related reactions

5 records

Compound notes

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