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

C31H32N2O2S2 — CID 126085790

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

(6R)-6-tert-butyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126085790) has the molecular formula C31H32N2O2S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126085790
• Molecular Formula: C31H32N2O2S2
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.19
• IUPAC Name: (6R)-6-tert-butyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@@H](C(C)(C)C)C4)o2)cc1
• InChI: InChI=1S/C31H32N2O2S2/c1-20-10-14-24(15-11-20)36-27-17-13-23(35-27)19-32-30-28(29(34)33-22-8-6-5-7-9-22)25-16-12-21(31(2,3)4)18-26(25)37-30/h5-11,13-15,17,19,21H,12,16,18H2,1-4H3,(H,33,34)/t21-/m1/s1
• InChIKey: BDFBFQJSVOHQGC-OAQYLSRUSA-N
• XLogP: 8.95
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	8.95
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 (6R)-6-tert-butyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126085790) is (6R)-6-tert-butyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@@H](C(C)(C)C)C4)o2)cc1.

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

The InChIKey is BDFBFQJSVOHQGC-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H32N2O2S2/c1-20-10-14-24(15-11-20)36-27-17-13-23(35-27)19-32-30-28(29(34)33-22-8-6-5-7-9-22)25-16-12-21(31(2,3)4)18-26(25)37-30/h5-11,13-15,17,19,21H,12,16,18H2,1-4H3,(H,33,34)/t21-/m1/s1.

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

(6R)-6-tert-butyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 528.74 g/mol, XLogP of 8.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126085790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).