2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H28ClN3O3S2 — CID 126116232

About 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126116232) has the molecular formula C28H28ClN3O3S2 and a molecular weight of 554.14 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126116232
• Molecular Formula: C28H28ClN3O3S2
• Molecular Weight: 554.14 g/mol
• Exact Mass: 553.13
• IUPAC Name: 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NC1CCCCC1)c1c(N=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)sc2c1CCCC2
• InChI: InChI=1S/C28H28ClN3O3S2/c29-19-10-13-22(14-11-19)36-24-15-12-21(32(34)35)16-18(24)17-30-28-26(23-8-4-5-9-25(23)37-28)27(33)31-20-6-2-1-3-7-20/h10-17,20H,1-9H2,(H,31,33)
• InChIKey: NSLVZQBZFJUCPZ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 84.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.14
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126116232) is 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NC1CCCCC1)c1c(N=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)sc2c1CCCC2.

What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is NSLVZQBZFJUCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3S2/c29-19-10-13-22(14-11-19)36-24-15-12-21(32(34)35)16-18(24)17-30-28-26(23-8-4-5-9-25(23)37-28)27(33)31-20-6-2-1-3-7-20/h10-17,20H,1-9H2,(H,31,33).

What are the key properties of 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 554.14 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126116232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).