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

C29H34N2O2S — CID 3748553

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

6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3748553) has the molecular formula C29H34N2O2S and a molecular weight of 474.67 g/mol. Its IUPAC name is 6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3748553
• Molecular Formula: C29H34N2O2S
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.23
• IUPAC Name: 6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1ccccc1C=Nc1sc2c(c1C(=O)Nc1ccc(C)cc1)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C29H34N2O2S/c1-6-33-24-10-8-7-9-20(24)18-30-28-26(27(32)31-22-14-11-19(2)12-15-22)23-16-13-21(29(3,4)5)17-25(23)34-28/h7-12,14-15,18,21H,6,13,16-17H2,1-5H3,(H,31,32)
• InChIKey: YZCNOFFRFBSSCI-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3748553) is 6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccccc1C=Nc1sc2c(c1C(=O)Nc1ccc(C)cc1)CCC(C(C)(C)C)C2.

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

The InChIKey is YZCNOFFRFBSSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2S/c1-6-33-24-10-8-7-9-20(24)18-30-28-26(27(32)31-22-14-11-19(2)12-15-22)23-16-13-21(29(3,4)5)17-25(23)34-28/h7-12,14-15,18,21H,6,13,16-17H2,1-5H3,(H,31,32).

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

6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 474.67 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3748553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).