2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C24H21N3OS2 — CID 41092869

About 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41092869) has the molecular formula C24H21N3OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 41092869
• Molecular Formula: C24H21N3OS2
• Molecular Weight: 431.59 g/mol
• Exact Mass: 431.11
• IUPAC Name: 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C24H21N3OS2/c1-16-8-10-17(11-9-16)21-13-20(22-7-4-12-29-22)26-27(21)24(28)15-30-23-14-25-19-6-3-2-5-18(19)23/h2-12,14,21,25H,13,15H2,1H3/t21-/m0/s1
• InChIKey: GIDFCHSJFUTQEK-NRFANRHFSA-N
• XLogP: 6.01
• TPSA: 48.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.59
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 41092869) is 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2c[nH]c3ccccc23)cc1.

What is the InChIKey of 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is GIDFCHSJFUTQEK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21N3OS2/c1-16-8-10-17(11-9-16)21-13-20(22-7-4-12-29-22)26-27(21)24(28)15-30-23-14-25-19-6-3-2-5-18(19)23/h2-12,14,21,25H,13,15H2,1H3/t21-/m0/s1.

What are the key properties of 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 431.59 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-3-ylsulfanyl)-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41092869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).