2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H24ClN3O4S — CID 5183528

About 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5183528) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 5183528
• Molecular Formula: C21H24ClN3O4S
• Molecular Weight: 449.96 g/mol
• Exact Mass: 449.12
• IUPAC Name: 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2C(N)=O)C1
• InChI: InChI=1S/C21H24ClN3O4S/c1-4-21(2,3)11-5-7-13-16(9-11)30-20(17(13)18(23)26)24-19(27)14-10-12(22)6-8-15(14)25(28)29/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,23,26)(H,24,27)
• InChIKey: TXVVXBCAKCWDJU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
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 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5183528) is 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2C(N)=O)C1.

What is the InChIKey of 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is TXVVXBCAKCWDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-4-21(2,3)11-5-7-13-16(9-11)30-20(17(13)18(23)26)24-19(27)14-10-12(22)6-8-15(14)25(28)29/h6,8,10-11H,4-5,7,9H2,1-3H3,(H2,23,26)(H,24,27).

What are the key properties of 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5183528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).