1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone

C24H21BrN2O2S — CID 157121848

IUPAC1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone
SMILESNc1ccc(C(=O)N2CCc3cc(C(=O)CC4CC4)sc3-c3cc(Br)ccc32)cc1
InChIInChI=1S/C24H21BrN2O2S/c25-17-5-8-20-19(13-17)23-16(12-22(30-23)21(28)11-14-1-2-14)9-10-27(20)24(29)15-3-6-18(26)7-4-15/h3-8,12-14H,1-2,9-11,26H2
InChIKeyXMIQQPPVEYWMNS-UHFFFAOYSA-N
MW481.42 g/mol
LogP5.95
Rot. Bonds4

About 1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone

1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone (PubChem CID 157121848) has the molecular formula C24H21BrN2O2S and a molecular weight of 481.42 g/mol. Its IUPAC name is 1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone
PubChem CID157121848
Molecular FormulaC24H21BrN2O2S
Molecular Weight481.42 g/mol
Exact Mass480.05
IUPAC Name1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone
SMILESNc1ccc(C(=O)N2CCc3cc(C(=O)CC4CC4)sc3-c3cc(Br)ccc32)cc1
InChIInChI=1S/C24H21BrN2O2S/c25-17-5-8-20-19(13-17)23-16(12-22(30-23)21(28)11-14-1-2-14)9-10-27(20)24(29)15-3-6-18(26)7-4-15/h3-8,12-14H,1-2,9-11,26H2
InChIKeyXMIQQPPVEYWMNS-UHFFFAOYSA-N
XLogP5.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone (CID 157121848) is 1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone is Nc1ccc(C(=O)N2CCc3cc(C(=O)CC4CC4)sc3-c3cc(Br)ccc32)cc1.
What is the InChIKey of 1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone?
The InChIKey is XMIQQPPVEYWMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O2S/c25-17-5-8-20-19(13-17)23-16(12-22(30-23)21(28)11-14-1-2-14)9-10-27(20)24(29)15-3-6-18(26)7-4-15/h3-8,12-14H,1-2,9-11,26H2.
What are the key properties of 1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone?
1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone has a molecular weight of 481.42 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone is sourced from PubChem (CID 157121848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).