7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide

C17H12BrNO3S — CID 20896609

IUPAC7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide
SMILESO=C(NCC(=O)c1cccs1)C1=Cc2cc(Br)ccc2OC=C1
InChIInChI=1S/C17H12BrNO3S/c18-13-3-4-15-12(9-13)8-11(5-6-22-15)17(21)19-10-14(20)16-2-1-7-23-16/h1-9H,10H2,(H,19,21)
InChIKeyQLEVXODBHDFAHE-UHFFFAOYSA-N
MW390.26 g/mol
LogP3.80
Rot. Bonds4

About 7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide

7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide (PubChem CID 20896609) has the molecular formula C17H12BrNO3S and a molecular weight of 390.26 g/mol. Its IUPAC name is 7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide
PubChem CID20896609
Molecular FormulaC17H12BrNO3S
Molecular Weight390.26 g/mol
Exact Mass388.97
IUPAC Name7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide
SMILESO=C(NCC(=O)c1cccs1)C1=Cc2cc(Br)ccc2OC=C1
InChIInChI=1S/C17H12BrNO3S/c18-13-3-4-15-12(9-13)8-11(5-6-22-15)17(21)19-10-14(20)16-2-1-7-23-16/h1-9H,10H2,(H,19,21)
InChIKeyQLEVXODBHDFAHE-UHFFFAOYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-N-(2-phenylethyl)-1-benzoxepine-4-carboxamide
CID 20896589
N-[2-(4-bromophenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 856376
7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide
CID 17015438
3-bromo-N-(2-oxo-2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 58248872
methyl 3-[(7-bromo-1-benzoxepine-4-carbonyl)amino]benzoate
CID 20896597
4-chloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
CID 13105423
3-methyl-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
CID 82121213
N-(4-bromo-2-carbamoylphenyl)thiophene-2-carboxamide
CID 141087470
3-methyl-N-(2-oxo-2-thiophen-2-ylethyl)butanamide
CID 94259803
5-chloro-N-(2-oxo-2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 58248868
N-(2,4-dibromophenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 23249669
5-(2,6-dichlorophenyl)-N-(2-oxo-2-thiophen-2-ylethyl)furan-2-carboxamide
CID 9150422

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide?
The IUPAC name of 7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide (CID 20896609) is 7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide.
What is the SMILES notation for 7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide?
The canonical SMILES for 7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide is O=C(NCC(=O)c1cccs1)C1=Cc2cc(Br)ccc2OC=C1.
What is the InChIKey of 7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide?
The InChIKey is QLEVXODBHDFAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3S/c18-13-3-4-15-12(9-13)8-11(5-6-22-15)17(21)19-10-14(20)16-2-1-7-23-16/h1-9H,10H2,(H,19,21).
What are the key properties of 7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide?
7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide has a molecular weight of 390.26 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(2-oxo-2-thiophen-2-ylethyl)-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 20896609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).