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

C26H24N4O3S3 — CID 118715481

IUPAC1-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
SMILESCc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4cccs4)CC3c3ccc(C)s3)cc2)cc1
InChIInChI=1S/C26H24N4O3S3/c1-17-5-8-19(9-6-17)27-26(31)29-36(32,33)21-12-10-20(11-13-21)30-23(25-14-7-18(2)35-25)16-22(28-30)24-4-3-15-34-24/h3-15,23H,16H2,1-2H3,(H2,27,29,31)
InChIKeyKPHFWRFVPLFQJP-UHFFFAOYSA-N
MW536.70 g/mol
LogP6.29
Rot. Bonds6

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

1-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea (PubChem CID 118715481) has the molecular formula C26H24N4O3S3 and a molecular weight of 536.70 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
PubChem CID118715481
Molecular FormulaC26H24N4O3S3
Molecular Weight536.70 g/mol
Exact Mass536.10
IUPAC Name1-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
SMILESCc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4cccs4)CC3c3ccc(C)s3)cc2)cc1
InChIInChI=1S/C26H24N4O3S3/c1-17-5-8-19(9-6-17)27-26(31)29-36(32,33)21-12-10-20(11-13-21)30-23(25-14-7-18(2)35-25)16-22(28-30)24-4-3-15-34-24/h3-15,23H,16H2,1-2H3,(H2,27,29,31)
InChIKeyKPHFWRFVPLFQJP-UHFFFAOYSA-N
XLogP6.29
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea (CID 118715481) is 1-(4-methylphenyl)-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-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea is Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4cccs4)CC3c3ccc(C)s3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The InChIKey is KPHFWRFVPLFQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S3/c1-17-5-8-19(9-6-17)27-26(31)29-36(32,33)21-12-10-20(11-13-21)30-23(25-14-7-18(2)35-25)16-22(28-30)24-4-3-15-34-24/h3-15,23H,16H2,1-2H3,(H2,27,29,31).
What are the key properties of 1-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
1-(4-methylphenyl)-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 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[3-(5-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea is sourced from PubChem (CID 118715481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).