2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone

C23H30N4OS2 — CID 16560381

About 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone (PubChem CID 16560381) has the molecular formula C23H30N4OS2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
• PubChem CID: 16560381
• Molecular Formula: C23H30N4OS2
• Molecular Weight: 442.65 g/mol
• Exact Mass: 442.19
• IUPAC Name: 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(C)n2C2CCCCC2)c(C)n1CCc1cccs1
• InChI: InChI=1S/C23H30N4OS2/c1-16-14-21(17(2)26(16)12-11-20-10-7-13-29-20)22(28)15-30-23-25-24-18(3)27(23)19-8-5-4-6-9-19/h7,10,13-14,19H,4-6,8-9,11-12,15H2,1-3H3
• InChIKey: NPWFLXZHWKQMLH-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 52.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?

The IUPAC name of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone (CID 16560381) is 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?

The canonical SMILES for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(C)n2C2CCCCC2)c(C)n1CCc1cccs1.

What is the InChIKey of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?

The InChIKey is NPWFLXZHWKQMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS2/c1-16-14-21(17(2)26(16)12-11-20-10-7-13-29-20)22(28)15-30-23-25-24-18(3)27(23)19-8-5-4-6-9-19/h7,10,13-14,19H,4-6,8-9,11-12,15H2,1-3H3.

What are the key properties of 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone has a molecular weight of 442.65 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 16560381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).