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

C35H38N2O3S — CID 126096097

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

(6S)-6-tert-butyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126096097) has the molecular formula C35H38N2O3S and a molecular weight of 566.77 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126096097
• Molecular Formula: C35H38N2O3S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.26
• IUPAC Name: (6S)-6-tert-butyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C35H38N2O3S/c1-23-11-13-24(14-12-23)22-40-29-18-15-25(19-30(29)39-5)21-36-34-32(33(38)37-27-9-7-6-8-10-27)28-17-16-26(35(2,3)4)20-31(28)41-34/h6-15,18-19,21,26H,16-17,20,22H2,1-5H3,(H,37,38)/t26-/m0/s1
• InChIKey: JTYPBQSTZFIONZ-SANMLTNESA-N
• XLogP: 8.80
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	8.80
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-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126096097) is (6S)-6-tert-butyl-2-[[3-methoxy-4-[(4-methylphenyl)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-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1OCc1ccc(C)cc1.

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

The InChIKey is JTYPBQSTZFIONZ-SANMLTNESA-N. The full InChI is InChI=1S/C35H38N2O3S/c1-23-11-13-24(14-12-23)22-40-29-18-15-25(19-30(29)39-5)21-36-34-32(33(38)37-27-9-7-6-8-10-27)28-17-16-26(35(2,3)4)20-31(28)41-34/h6-15,18-19,21,26H,16-17,20,22H2,1-5H3,(H,37,38)/t26-/m0/s1.

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

(6S)-6-tert-butyl-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 566.77 g/mol, XLogP of 8.80, 8 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-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126096097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).