3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C30H31N3O2S — CID 4660964

About 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 4660964) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
• PubChem CID: 4660964
• Molecular Formula: C30H31N3O2S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.21
• IUPAC Name: 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
• SMILES: Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)c(C)n1-c1ccccc1
• InChI: InChI=1S/C30H31N3O2S/c1-21-19-26(22(2)33(21)24-13-7-4-8-14-24)28(34)20-36-30-31-27-16-10-9-15-25(27)29(35)32(30)18-17-23-11-5-3-6-12-23/h4,7-11,13-16,19H,3,5-6,12,17-18,20H2,1-2H3
• InChIKey: GVBAIJOYWZIVCN-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 56.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?

The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 4660964) is 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?

The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)c(C)n1-c1ccccc1.

What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?

The InChIKey is GVBAIJOYWZIVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2S/c1-21-19-26(22(2)33(21)24-13-7-4-8-14-24)28(34)20-36-30-31-27-16-10-9-15-25(27)29(35)32(30)18-17-23-11-5-3-6-12-23/h4,7-11,13-16,19H,3,5-6,12,17-18,20H2,1-2H3.

What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?

3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 497.66 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 4660964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).