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

C29H31N3OS — CID 22306109

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

N-[(E)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 22306109) has the molecular formula C29H31N3OS and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 22306109
• Molecular Formula: C29H31N3OS
• Molecular Weight: 469.65 g/mol
• Exact Mass: 469.22
• IUPAC Name: N-[(E)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cn(Cc4ccccc4)c4ccccc34)csc2C1
• InChI: InChI=1S/C29H31N3OS/c1-29(2,3)22-13-14-24-25(19-34-27(24)15-22)28(33)31-30-16-21-18-32(17-20-9-5-4-6-10-20)26-12-8-7-11-23(21)26/h4-12,16,18-19,22H,13-15,17H2,1-3H3,(H,31,33)/b30-16+
• InChIKey: GNKJTAIDPKPGPC-OKCVXOCRSA-N
• XLogP: 6.67
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.65
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(E)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 22306109) is N-[(E)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cn(Cc4ccccc4)c4ccccc34)csc2C1.

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

The InChIKey is GNKJTAIDPKPGPC-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H31N3OS/c1-29(2,3)22-13-14-24-25(19-34-27(24)15-22)28(33)31-30-16-21-18-32(17-20-9-5-4-6-10-20)26-12-8-7-11-23(21)26/h4-12,16,18-19,22H,13-15,17H2,1-3H3,(H,31,33)/b30-16+.

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

N-[(E)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(1-benzylindol-3-yl)methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 22306109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).