1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone

C23H23N3OS2 — CID 7546229

About 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone

1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone (PubChem CID 7546229) has the molecular formula C23H23N3OS2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
• PubChem CID: 7546229
• Molecular Formula: C23H23N3OS2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.13
• IUPAC Name: 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
• SMILES: Cc1nc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)c2ccccc2n1
• InChI: InChI=1S/C23H23N3OS2/c1-15-13-20(16(2)26(15)11-10-18-7-6-12-28-18)22(27)14-29-23-19-8-4-5-9-21(19)24-17(3)25-23/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: SVEJPUWAXNDXBW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 47.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone (CID 7546229) is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone.

What is the SMILES notation for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?

The canonical SMILES for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone is Cc1nc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)c2ccccc2n1.

What is the InChIKey of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?

The InChIKey is SVEJPUWAXNDXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS2/c1-15-13-20(16(2)26(15)11-10-18-7-6-12-28-18)22(27)14-29-23-19-8-4-5-9-21(19)24-17(3)25-23/h4-9,12-13H,10-11,14H2,1-3H3.

What are the key properties of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?

1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone has a molecular weight of 421.59 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone is sourced from PubChem (CID 7546229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).