1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one

C15H11Br2NO2S — CID 114336639

IUPAC1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(C(=O)c2cc(Br)c(Br)s2)c2ccccc21
InChIInChI=1S/C15H11Br2NO2S/c16-10-8-13(21-14(10)17)15(20)18-7-3-6-12(19)9-4-1-2-5-11(9)18/h1-2,4-5,8H,3,6-7H2
InChIKeyLZPJWSWYOZTOMX-UHFFFAOYSA-N
MW429.13 g/mol
LogP4.90
Rot. Bonds1

About 1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one

1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336639) has the molecular formula C15H11Br2NO2S and a molecular weight of 429.13 g/mol. Its IUPAC name is 1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336639
Molecular FormulaC15H11Br2NO2S
Molecular Weight429.13 g/mol
Exact Mass426.89
IUPAC Name1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(C(=O)c2cc(Br)c(Br)s2)c2ccccc21
InChIInChI=1S/C15H11Br2NO2S/c16-10-8-13(21-14(10)17)15(20)18-7-3-6-12(19)9-4-1-2-5-11(9)18/h1-2,4-5,8H,3,6-7H2
InChIKeyLZPJWSWYOZTOMX-UHFFFAOYSA-N
XLogP4.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methylthiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336602
1-(2-bromobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336539
(4-amino-2,3-dihydroindol-1-yl)-(4,5-dibromothiophen-2-yl)methanone
CID 80537259
(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 78967348
1-(2,4-dibromobenzoyl)-2,3-dihydroquinolin-4-one
CID 107939085
(5-bromo-4-methylthiophen-2-yl)-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 79955750
1-(3-bromo-4-fluorobenzoyl)-2,3-dihydroquinolin-4-one
CID 107951278
1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336551
1-(1,2-oxazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336592
1-(5-methylfuran-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336564
1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336498
1-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336521

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336639) is 1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one is O=C1CCCN(C(=O)c2cc(Br)c(Br)s2)c2ccccc21.
What is the InChIKey of 1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is LZPJWSWYOZTOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO2S/c16-10-8-13(21-14(10)17)15(20)18-7-3-6-12(19)9-4-1-2-5-11(9)18/h1-2,4-5,8H,3,6-7H2.
What are the key properties of 1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one?
1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 429.13 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophene-2-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).