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

C29H34N2O4S — CID 41271156

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

(6R)-6-tert-butyl-2-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 41271156) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 41271156
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: (6R)-6-tert-butyl-2-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccccc1NC(=O)c1c(N=Cc2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C29H34N2O4S/c1-29(2,3)19-12-13-20-25(16-19)36-28(30-17-18-11-14-23(34-5)24(15-18)35-6)26(20)27(32)31-21-9-7-8-10-22(21)33-4/h7-11,14-15,17,19H,12-13,16H2,1-6H3,(H,31,32)/t19-/m1/s1
• InChIKey: QEQVMWYOJGCGLP-LJQANCHMSA-N
• XLogP: 6.93
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 41271156) is (6R)-6-tert-butyl-2-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1NC(=O)c1c(N=Cc2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C(C)(C)C)C2.

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

The InChIKey is QEQVMWYOJGCGLP-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-29(2,3)19-12-13-20-25(16-19)36-28(30-17-18-11-14-23(34-5)24(15-18)35-6)26(20)27(32)31-21-9-7-8-10-22(21)33-4/h7-11,14-15,17,19H,12-13,16H2,1-6H3,(H,31,32)/t19-/m1/s1.

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

(6R)-6-tert-butyl-2-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 41271156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).