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

C34H33N3O2S — CID 126090663

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

(6S)-6-tert-butyl-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126090663) has the molecular formula C34H33N3O2S and a molecular weight of 547.72 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126090663
• Molecular Formula: C34H33N3O2S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.23
• IUPAC Name: (6S)-6-tert-butyl-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccccc3OCc3ccc(C#N)cc3)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C34H33N3O2S/c1-34(2,3)26-17-18-28-30(19-26)40-33(31(28)32(38)37-27-10-5-4-6-11-27)36-21-25-9-7-8-12-29(25)39-22-24-15-13-23(20-35)14-16-24/h4-16,21,26H,17-19,22H2,1-3H3,(H,37,38)/t26-/m0/s1
• InChIKey: VCQNCMBGSGEEFR-SANMLTNESA-N
• XLogP: 8.35
• TPSA: 74.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-6-tert-butyl-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126090663) is (6S)-6-tert-butyl-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccccc3OCc3ccc(C#N)cc3)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is VCQNCMBGSGEEFR-SANMLTNESA-N. The full InChI is InChI=1S/C34H33N3O2S/c1-34(2,3)26-17-18-28-30(19-26)40-33(31(28)32(38)37-27-10-5-4-6-11-27)36-21-25-9-7-8-12-29(25)39-22-24-15-13-23(20-35)14-16-24/h4-16,21,26H,17-19,22H2,1-3H3,(H,37,38)/t26-/m0/s1.

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

(6S)-6-tert-butyl-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 547.72 g/mol, XLogP of 8.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[[2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126090663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).