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

C25H28N2OS2 — CID 3836437

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

6-tert-butyl-2-[(3-methylthiophen-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3836437) has the molecular formula C25H28N2OS2 and a molecular weight of 436.65 g/mol. Its IUPAC name is 6-tert-butyl-2-[(3-methylthiophen-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[(3-methylthiophen-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3836437
• Molecular Formula: C25H28N2OS2
• Molecular Weight: 436.65 g/mol
• Exact Mass: 436.16
• IUPAC Name: 6-tert-butyl-2-[(3-methylthiophen-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccsc1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C25H28N2OS2/c1-16-12-13-29-21(16)15-26-24-22(23(28)27-18-8-6-5-7-9-18)19-11-10-17(25(2,3)4)14-20(19)30-24/h5-9,12-13,15,17H,10-11,14H2,1-4H3,(H,27,28)
• InChIKey: RPSZMEKANDWJCC-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.65
LogP ≤ 5	7.27
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-[(3-methylthiophen-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-tert-butyl-2-[(3-methylthiophen-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3836437) is 6-tert-butyl-2-[(3-methylthiophen-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-2-[(3-methylthiophen-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccsc1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CCC(C(C)(C)C)C2.

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

The InChIKey is RPSZMEKANDWJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2OS2/c1-16-12-13-29-21(16)15-26-24-22(23(28)27-18-8-6-5-7-9-18)19-11-10-17(25(2,3)4)14-20(19)30-24/h5-9,12-13,15,17H,10-11,14H2,1-4H3,(H,27,28).

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

6-tert-butyl-2-[(3-methylthiophen-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 436.65 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[(3-methylthiophen-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3836437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).