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

C29H34N2O3S — CID 126084454

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

(6R)-6-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126084454) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126084454
• Molecular Formula: C29H34N2O3S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.23
• IUPAC Name: (6R)-6-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1OC
• InChI: InChI=1S/C29H34N2O3S/c1-6-34-23-15-12-19(16-24(23)33-5)18-30-28-26(27(32)31-21-10-8-7-9-11-21)22-14-13-20(29(2,3)4)17-25(22)35-28/h7-12,15-16,18,20H,6,13-14,17H2,1-5H3,(H,31,32)/t20-/m1/s1
• InChIKey: GVNSSLKIBWRHIH-HXUWFJFHSA-N
• XLogP: 7.31
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	7.31
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-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126084454) is (6R)-6-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1OC.

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

The InChIKey is GVNSSLKIBWRHIH-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-6-34-23-15-12-19(16-24(23)33-5)18-30-28-26(27(32)31-21-10-8-7-9-11-21)22-14-13-20(29(2,3)4)17-25(22)35-28/h7-12,15-16,18,20H,6,13-14,17H2,1-5H3,(H,31,32)/t20-/m1/s1.

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

(6R)-6-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 490.67 g/mol, XLogP of 7.31, 7 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-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126084454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).