1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C22H18N4O4S2 — CID 41216908

About 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 41216908) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 41216908
• Molecular Formula: C22H18N4O4S2
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.08
• IUPAC Name: 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccs4)o3)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C22H18N4O4S2/c1-28-15-8-6-14(7-9-15)16-12-17(18-4-2-10-29-18)26(25-16)20(27)13-32-22-24-23-21(30-22)19-5-3-11-31-19/h2-11,17H,12-13H2,1H3/t17-/m0/s1
• InChIKey: QAHDYPPAOKXLBR-KRWDZBQOSA-N
• XLogP: 4.87
• TPSA: 93.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 41216908) is 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

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

The canonical SMILES for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is COc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccs4)o3)[C@H](c3ccco3)C2)cc1.

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

The InChIKey is QAHDYPPAOKXLBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c1-28-15-8-6-14(7-9-15)16-12-17(18-4-2-10-29-18)26(25-16)20(27)13-32-22-24-23-21(30-22)19-5-3-11-31-19/h2-11,17H,12-13H2,1H3/t17-/m0/s1.

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

1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 466.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 41216908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).