2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C24H22N2O5S — CID 25363366

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 25363366) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 25363366
• Molecular Formula: C24H22N2O5S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.12
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2=NN(C(=O)CSc3ccc4c(c3)OCCO4)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C24H22N2O5S/c1-28-17-6-4-16(5-7-17)19-14-20(21-3-2-10-29-21)26(25-19)24(27)15-32-18-8-9-22-23(13-18)31-12-11-30-22/h2-10,13,20H,11-12,14-15H2,1H3/t20-/m0/s1
• InChIKey: VDGGURPFTLFTII-FQEVSTJZSA-N
• XLogP: 4.53
• TPSA: 73.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 25363366) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CSc3ccc4c(c3)OCCO4)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is VDGGURPFTLFTII-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-28-17-6-4-16(5-7-17)19-14-20(21-3-2-10-29-21)26(25-19)24(27)15-32-18-8-9-22-23(13-18)31-12-11-30-22/h2-10,13,20H,11-12,14-15H2,1H3/t20-/m0/s1.

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 450.52 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 25363366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).