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

C33H32Cl2N2O2S — CID 126084497

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

(6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126084497) has the molecular formula C33H32Cl2N2O2S and a molecular weight of 591.60 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126084497
• Molecular Formula: C33H32Cl2N2O2S
• Molecular Weight: 591.60 g/mol
• Exact Mass: 590.16
• IUPAC Name: (6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc(Cl)ccc3OCc3cccc(Cl)c3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C33H32Cl2N2O2S/c1-33(2,3)23-12-14-27-29(18-23)40-32(30(27)31(38)37-26-10-5-4-6-11-26)36-19-22-17-25(35)13-15-28(22)39-20-21-8-7-9-24(34)16-21/h4-11,13,15-17,19,23H,12,14,18,20H2,1-3H3,(H,37,38)/t23-/m1/s1
• InChIKey: HQTBORXKHYDOPD-HSZRJFAPSA-N
• XLogP: 9.79
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126084497) is (6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cc(Cl)ccc3OCc3cccc(Cl)c3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is HQTBORXKHYDOPD-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H32Cl2N2O2S/c1-33(2,3)23-12-14-27-29(18-23)40-32(30(27)31(38)37-26-10-5-4-6-11-26)36-19-22-17-25(35)13-15-28(22)39-20-21-8-7-9-24(34)16-21/h4-11,13,15-17,19,23H,12,14,18,20H2,1-3H3,(H,37,38)/t23-/m1/s1.

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

(6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 591.60 g/mol, XLogP of 9.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126084497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).