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

C30H36N2O4S — CID 3302232

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

6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3302232) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is 6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3302232
• Molecular Formula: C30H36N2O4S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.24
• IUPAC Name: 6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C30H36N2O4S/c1-7-36-21-11-8-19(9-12-21)18-31-29-27(23-14-10-20(30(2,3)4)16-26(23)37-29)28(33)32-24-15-13-22(34-5)17-25(24)35-6/h8-9,11-13,15,17-18,20H,7,10,14,16H2,1-6H3,(H,32,33)
• InChIKey: NQLHXULVEBMBPI-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	7.32
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 6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3302232) is 6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCC(C(C)(C)C)C3)cc1.

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

The InChIKey is NQLHXULVEBMBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-7-36-21-11-8-19(9-12-21)18-31-29-27(23-14-10-20(30(2,3)4)16-26(23)37-29)28(33)32-24-15-13-22(34-5)17-25(24)35-6/h8-9,11-13,15,17-18,20H,7,10,14,16H2,1-6H3,(H,32,33).

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

6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 520.70 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3302232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).