1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea

C26H24N4O3S3 — CID 118715441

About 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea

1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea (PubChem CID 118715441) has the molecular formula C26H24N4O3S3 and a molecular weight of 536.70 g/mol. Its IUPAC name is 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
• PubChem CID: 118715441
• Molecular Formula: C26H24N4O3S3
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.10
• IUPAC Name: 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
• SMILES: Cc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)s1
• InChI: InChI=1S/C26H24N4O3S3/c1-18-9-14-25(35-18)23-16-22(24-8-5-15-34-24)28-30(23)20-10-12-21(13-11-20)36(32,33)29-26(31)27-17-19-6-3-2-4-7-19/h2-15,23H,16-17H2,1H3,(H2,27,29,31)
• InChIKey: DEDWYIVPWBKAOE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?

The IUPAC name of 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea (CID 118715441) is 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea.

What is the SMILES notation for 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?

The canonical SMILES for 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea is Cc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)s1.

What is the InChIKey of 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?

The InChIKey is DEDWYIVPWBKAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S3/c1-18-9-14-25(35-18)23-16-22(24-8-5-15-34-24)28-30(23)20-10-12-21(13-11-20)36(32,33)29-26(31)27-17-19-6-3-2-4-7-19/h2-15,23H,16-17H2,1H3,(H2,27,29,31).

What are the key properties of 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?

1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea has a molecular weight of 536.70 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea is sourced from PubChem (CID 118715441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).