1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C22H19N5O3S3 — CID 37081385

About 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 37081385) has the molecular formula C22H19N5O3S3 and a molecular weight of 497.63 g/mol. Its IUPAC name is 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 37081385
• Molecular Formula: C22H19N5O3S3
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.07
• IUPAC Name: 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: COc1ccc(Nc2nnc(SCC(=O)N3N=C(c4ccco4)C[C@@H]3c3cccs3)s2)cc1
• InChI: InChI=1S/C22H19N5O3S3/c1-29-15-8-6-14(7-9-15)23-21-24-25-22(33-21)32-13-20(28)27-17(19-5-3-11-31-19)12-16(26-27)18-4-2-10-30-18/h2-11,17H,12-13H2,1H3,(H,23,24)/t17-/m1/s1
• InChIKey: RBDDCBYABIVMFG-QGZVFWFLSA-N
• XLogP: 5.41
• TPSA: 92.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 37081385) is 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccc(Nc2nnc(SCC(=O)N3N=C(c4ccco4)C[C@@H]3c3cccs3)s2)cc1.

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

The InChIKey is RBDDCBYABIVMFG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19N5O3S3/c1-29-15-8-6-14(7-9-15)23-21-24-25-22(33-21)32-13-20(28)27-17(19-5-3-11-31-19)12-16(26-27)18-4-2-10-30-18/h2-11,17H,12-13H2,1H3,(H,23,24)/t17-/m1/s1.

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

1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 497.63 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 37081385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).