5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid

C23H18N2O5S — CID 155205012

About 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid

5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid (PubChem CID 155205012) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
• PubChem CID: 155205012
• Molecular Formula: C23H18N2O5S
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.09
• IUPAC Name: 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid
• SMILES: CC1=C(c2ccc(C(=O)O)s2)CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
• InChI: InChI=1S/C23H18N2O5S/c1-14-17-4-2-3-5-19(17)24(22(26)15-6-8-16(9-7-15)25(29)30)13-12-18(14)20-10-11-21(31-20)23(27)28/h2-11H,12-13H2,1H3,(H,27,28)
• InChIKey: UBFRLWZBRBKKPU-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid (CID 155205012) is 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid is CC1=C(c2ccc(C(=O)O)s2)CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.

What is the InChIKey of 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid?

The InChIKey is UBFRLWZBRBKKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-14-17-4-2-3-5-19(17)24(22(26)15-6-8-16(9-7-15)25(29)30)13-12-18(14)20-10-11-21(31-20)23(27)28/h2-11H,12-13H2,1H3,(H,27,28).

What are the key properties of 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid?

5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 434.47 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-methyl-1-(4-nitrobenzoyl)-2,3-dihydro-1-benzazepin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 155205012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).