N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H33N3OS — CID 4240037

About N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4240037) has the molecular formula C28H33N3OS and a molecular weight of 459.66 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4240037
• Molecular Formula: C28H33N3OS
• Molecular Weight: 459.66 g/mol
• Exact Mass: 459.23
• IUPAC Name: N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cc(C=Nc2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c(C)n1-c1ccccc1
• InChI: InChI=1S/C28H33N3OS/c1-19-17-21(20(2)31(19)23-13-7-4-8-14-23)18-29-28-26(24-15-9-10-16-25(24)33-28)27(32)30-22-11-5-3-6-12-22/h4,7-8,13-14,17-18,22H,3,5-6,9-12,15-16H2,1-2H3,(H,30,32)
• InChIKey: NPPXSGFXNATRST-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.66
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4240037) is N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(C=Nc2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c(C)n1-c1ccccc1.

What is the InChIKey of N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is NPPXSGFXNATRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3OS/c1-19-17-21(20(2)31(19)23-13-7-4-8-14-23)18-29-28-26(24-15-9-10-16-25(24)33-28)27(32)30-22-11-5-3-6-12-22/h4,7-8,13-14,17-18,22H,3,5-6,9-12,15-16H2,1-2H3,(H,30,32).

What are the key properties of N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 459.66 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4240037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).