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

C21H22ClN3O6S2 — CID 18817612

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

2-[(4-chloro-3-nitrobenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18817612) has the molecular formula C21H22ClN3O6S2 and a molecular weight of 512.01 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrobenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chloro-3-nitrobenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 18817612
• Molecular Formula: C21H22ClN3O6S2
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.06
• IUPAC Name: 2-[(4-chloro-3-nitrobenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC1CCc2c(sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NC2CCS(=O)(=O)C2)C1
• InChI: InChI=1S/C21H22ClN3O6S2/c1-11-2-4-14-17(8-11)32-21(18(14)20(27)23-13-6-7-33(30,31)10-13)24-19(26)12-3-5-15(22)16(9-12)25(28)29/h3,5,9,11,13H,2,4,6-8,10H2,1H3,(H,23,27)(H,24,26)
• InChIKey: DNKGLPPQICJEHW-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 135.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(4-chloro-3-nitrobenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[(4-chloro-3-nitrobenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18817612) is 2-[(4-chloro-3-nitrobenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-[(4-chloro-3-nitrobenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NC2CCS(=O)(=O)C2)C1.

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

The InChIKey is DNKGLPPQICJEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6S2/c1-11-2-4-14-17(8-11)32-21(18(14)20(27)23-13-6-7-33(30,31)10-13)24-19(26)12-3-5-15(22)16(9-12)25(28)29/h3,5,9,11,13H,2,4,6-8,10H2,1H3,(H,23,27)(H,24,26).

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

2-[(4-chloro-3-nitrobenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-3-nitrobenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18817612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).