(6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H27ClN2OS — CID 26875052

About (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26875052) has the molecular formula C26H27ClN2OS and a molecular weight of 451.04 g/mol. Its IUPAC name is (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 26875052
• Molecular Formula: C26H27ClN2OS
• Molecular Weight: 451.04 g/mol
• Exact Mass: 450.15
• IUPAC Name: (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccccc3)c2C(=O)Nc2cccc(Cl)c2)C1
• InChI: InChI=1S/C26H27ClN2OS/c1-26(2,3)18-12-13-21-22(14-18)31-25(28-16-17-8-5-4-6-9-17)23(21)24(30)29-20-11-7-10-19(27)15-20/h4-11,15-16,18H,12-14H2,1-3H3,(H,29,30)/t18-/m1/s1
• InChIKey: SLEZZPJLYRNDQV-GOSISDBHSA-N
• XLogP: 7.56
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.04
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26875052) is (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccccc3)c2C(=O)Nc2cccc(Cl)c2)C1.

What is the InChIKey of (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is SLEZZPJLYRNDQV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27ClN2OS/c1-26(2,3)18-12-13-21-22(14-18)31-25(28-16-17-8-5-4-6-9-17)23(21)24(30)29-20-11-7-10-19(27)15-20/h4-11,15-16,18H,12-14H2,1-3H3,(H,29,30)/t18-/m1/s1.

What are the key properties of (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 451.04 g/mol, XLogP of 7.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26875052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).