2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C20H17ClN2O2S2 — CID 166392301

About 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 166392301) has the molecular formula C20H17ClN2O2S2 and a molecular weight of 416.96 g/mol. Its IUPAC name is 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 166392301
• Molecular Formula: C20H17ClN2O2S2
• Molecular Weight: 416.96 g/mol
• Exact Mass: 416.04
• IUPAC Name: 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: Cc1cccc(SCC(=O)N2N=C(c3cccs3)CC2c2ccco2)c1Cl
• InChI: InChI=1S/C20H17ClN2O2S2/c1-13-5-2-7-18(20(13)21)27-12-19(24)23-15(16-6-3-9-25-16)11-14(22-23)17-8-4-10-26-17/h2-10,15H,11-12H2,1H3
• InChIKey: HHWMVSKIHSUFCX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 45.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.96
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 166392301) is 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is Cc1cccc(SCC(=O)N2N=C(c3cccs3)CC2c2ccco2)c1Cl.

What is the InChIKey of 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is HHWMVSKIHSUFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S2/c1-13-5-2-7-18(20(13)21)27-12-19(24)23-15(16-6-3-9-25-16)11-14(22-23)17-8-4-10-26-17/h2-10,15H,11-12H2,1H3.

What are the key properties of 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?

2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 416.96 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 166392301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).