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

C33H32ClN3O4S — CID 126085982

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126085982) has the molecular formula C33H32ClN3O4S and a molecular weight of 602.16 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126085982
• Molecular Formula: C33H32ClN3O4S
• Molecular Weight: 602.16 g/mol
• Exact Mass: 601.18
• IUPAC Name: (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccccc3OCc3ccc([N+](=O)[O-])cc3)c2C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C33H32ClN3O4S/c1-33(2,3)23-10-17-27-29(18-23)42-32(30(27)31(38)36-25-13-11-24(34)12-14-25)35-19-22-6-4-5-7-28(22)41-20-21-8-15-26(16-9-21)37(39)40/h4-9,11-16,19,23H,10,17-18,20H2,1-3H3,(H,36,38)/t23-/m1/s1
• InChIKey: LILOZODPDLVIST-HSZRJFAPSA-N
• XLogP: 9.04
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.16
LogP ≤ 5	9.04
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-N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126085982) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccccc3OCc3ccc([N+](=O)[O-])cc3)c2C(=O)Nc2ccc(Cl)cc2)C1.

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

The InChIKey is LILOZODPDLVIST-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H32ClN3O4S/c1-33(2,3)23-10-17-27-29(18-23)42-32(30(27)31(38)36-25-13-11-24(34)12-14-25)35-19-22-6-4-5-7-28(22)41-20-21-8-15-26(16-9-21)37(39)40/h4-9,11-16,19,23H,10,17-18,20H2,1-3H3,(H,36,38)/t23-/m1/s1.

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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 602.16 g/mol, XLogP of 9.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126085982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).