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

C32H30ClN3O3S2 — CID 126119120

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

(6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126119120) has the molecular formula C32H30ClN3O3S2 and a molecular weight of 604.20 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126119120
• Molecular Formula: C32H30ClN3O3S2
• Molecular Weight: 604.20 g/mol
• Exact Mass: 603.14
• IUPAC Name: (6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])ccc3Sc3ccc(Cl)cc3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C32H30ClN3O3S2/c1-32(2,3)21-9-15-26-28(18-21)41-31(29(26)30(37)35-23-7-5-4-6-8-23)34-19-20-17-24(36(38)39)12-16-27(20)40-25-13-10-22(33)11-14-25/h4-8,10-14,16-17,19,21H,9,15,18H2,1-3H3,(H,35,37)/t21-/m1/s1
• InChIKey: DBPGFECNTQVDQX-OAQYLSRUSA-N
• XLogP: 9.61
• TPSA: 84.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.20
LogP ≤ 5	9.61
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 (6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126119120) is (6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc([N+](=O)[O-])ccc3Sc3ccc(Cl)cc3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is DBPGFECNTQVDQX-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H30ClN3O3S2/c1-32(2,3)21-9-15-26-28(18-21)41-31(29(26)30(37)35-23-7-5-4-6-8-23)34-19-20-17-24(36(38)39)12-16-27(20)40-25-13-10-22(33)11-14-25/h4-8,10-14,16-17,19,21H,9,15,18H2,1-3H3,(H,35,37)/t21-/m1/s1.

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

(6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 604.20 g/mol, XLogP of 9.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126119120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).