4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

C26H20FN7O4S3 — CID 135516350

About 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide

4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 135516350) has the molecular formula C26H20FN7O4S3 and a molecular weight of 609.69 g/mol. Its IUPAC name is 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
• PubChem CID: 135516350
• Molecular Formula: C26H20FN7O4S3
• Molecular Weight: 609.69 g/mol
• Exact Mass: 609.07
• IUPAC Name: 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4N=C(c5cccs5)CC4c4ccc(F)cc4)nc32)cc1
• InChI: InChI=1S/C26H20FN7O4S3/c27-16-5-3-15(4-6-16)21-12-20(22-2-1-11-39-22)32-34(21)23(35)14-40-26-30-24-19(25(36)31-26)13-29-33(24)17-7-9-18(10-8-17)41(28,37)38/h1-11,13,21H,12,14H2,(H2,28,37,38)(H,30,31,36)
• InChIKey: YHEPBJSEXCFXCM-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 156.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?

The IUPAC name of 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide (CID 135516350) is 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4N=C(c5cccs5)CC4c4ccc(F)cc4)nc32)cc1.

What is the InChIKey of 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?

The InChIKey is YHEPBJSEXCFXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O4S3/c27-16-5-3-15(4-6-16)21-12-20(22-2-1-11-39-22)32-34(21)23(35)14-40-26-30-24-19(25(36)31-26)13-29-33(24)17-7-9-18(10-8-17)41(28,37)38/h1-11,13,21H,12,14H2,(H2,28,37,38)(H,30,31,36).

What are the key properties of 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide?

4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 609.69 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 135516350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).