1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone

C22H22N2O4S2 — CID 78761684

About 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone

1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone (PubChem CID 78761684) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
• PubChem CID: 78761684
• Molecular Formula: C22H22N2O4S2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.10
• IUPAC Name: 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSCc2ccco2)cc1OC
• InChI: InChI=1S/C22H22N2O4S2/c1-26-19-8-7-15(11-20(19)27-2)18-12-17(21-6-4-10-30-21)23-24(18)22(25)14-29-13-16-5-3-9-28-16/h3-11,18H,12-14H2,1-2H3
• InChIKey: DRYMTAYBYNFDPJ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 64.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone (CID 78761684) is 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone.

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

The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSCc2ccco2)cc1OC.

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

The InChIKey is DRYMTAYBYNFDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-26-19-8-7-15(11-20(19)27-2)18-12-17(21-6-4-10-30-21)23-24(18)22(25)14-29-13-16-5-3-9-28-16/h3-11,18H,12-14H2,1-2H3.

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

1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone has a molecular weight of 442.56 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 78761684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).