N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide

C31H25BrN2O3S — CID 161188397

IUPACN-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cc(C(=O)CC4CC4)sc3-c3cc(Br)ccc32)cc1)c1ccccc1
InChIInChI=1S/C31H25BrN2O3S/c32-23-10-13-26-25(18-23)29-22(17-28(38-29)27(35)16-19-6-7-19)14-15-34(26)31(37)21-8-11-24(12-9-21)33-30(36)20-4-2-1-3-5-20/h1-5,8-13,17-19H,6-7,14-16H2,(H,33,36)
InChIKeyUTJUVCITLHPJRR-UHFFFAOYSA-N
MW585.52 g/mol
LogP7.62
Rot. Bonds6

About N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide

N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide (PubChem CID 161188397) has the molecular formula C31H25BrN2O3S and a molecular weight of 585.52 g/mol. Its IUPAC name is N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide
PubChem CID161188397
Molecular FormulaC31H25BrN2O3S
Molecular Weight585.52 g/mol
Exact Mass584.08
IUPAC NameN-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cc(C(=O)CC4CC4)sc3-c3cc(Br)ccc32)cc1)c1ccccc1
InChIInChI=1S/C31H25BrN2O3S/c32-23-10-13-26-25(18-23)29-22(17-28(38-29)27(35)16-19-6-7-19)14-15-34(26)31(37)21-8-11-24(12-9-21)33-30(36)20-4-2-1-3-5-20/h1-5,8-13,17-19H,6-7,14-16H2,(H,33,36)
InChIKeyUTJUVCITLHPJRR-UHFFFAOYSA-N
XLogP7.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone
CID 157121848
1-[6-(4-aminobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone;2-bromo-N-[4-[2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-4-carboxamide;methane;molecular hydrogen
CID 159394084
6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137391360
2-cyclopropyl-1-[6-(2-morpholin-4-ylquinoline-7-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 159495194
2-cyclopropyl-1-[6-[6-(oxan-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]ethanone
CID 153111127
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46533370
N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
CID 158280937
4-benzoyl-N-(4-chlorophenyl)-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxamide
CID 97442321
N-(4-acetamidophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049557
4-(2,3-dihydroindole-1-carbonyl)-N-(4-fluorophenyl)benzamide
CID 109049539
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-4-phenylbenzamide
CID 121084310
1-(1-benzoyl-2,3-dihydroindol-6-yl)-3-phenylurea
CID 46384404

Frequently Asked Questions

What is the IUPAC name of N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide?
The IUPAC name of N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide (CID 161188397) is N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide?
The canonical SMILES for N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCc3cc(C(=O)CC4CC4)sc3-c3cc(Br)ccc32)cc1)c1ccccc1.
What is the InChIKey of N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide?
The InChIKey is UTJUVCITLHPJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN2O3S/c32-23-10-13-26-25(18-23)29-22(17-28(38-29)27(35)16-19-6-7-19)14-15-34(26)31(37)21-8-11-24(12-9-21)33-30(36)20-4-2-1-3-5-20/h1-5,8-13,17-19H,6-7,14-16H2,(H,33,36).
What are the key properties of N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide?
N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide has a molecular weight of 585.52 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-bromo-2-(2-cyclopropylacetyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]benzamide is sourced from PubChem (CID 161188397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).