N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C32H30N6O3S3 — CID 4668245

About N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 4668245) has the molecular formula C32H30N6O3S3 and a molecular weight of 642.83 g/mol. Its IUPAC name is N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 4668245
• Molecular Formula: C32H30N6O3S3
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.15
• IUPAC Name: N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2cc(C)ccc2C)cc1
• InChI: InChI=1S/C32H30N6O3S3/c1-20-8-9-21(2)25(16-20)37-29(18-33-31(40)28-7-5-15-43-28)34-35-32(37)44-19-30(39)38-26(22-10-12-23(41-3)13-11-22)17-24(36-38)27-6-4-14-42-27/h4-16,26H,17-19H2,1-3H3,(H,33,40)
• InChIKey: RKDAENUFYYZPOM-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 4668245) is N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2cc(C)ccc2C)cc1.

What is the InChIKey of N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The InChIKey is RKDAENUFYYZPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3S3/c1-20-8-9-21(2)25(16-20)37-29(18-33-31(40)28-7-5-15-43-28)34-35-32(37)44-19-30(39)38-26(22-10-12-23(41-3)13-11-22)17-24(36-38)27-6-4-14-42-27/h4-16,26H,17-19H2,1-3H3,(H,33,40).

What are the key properties of N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 642.83 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,5-dimethylphenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 4668245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).