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

C35H34N6O3S2 — CID 99656140

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

N-[[4-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 99656140) has the molecular formula C35H34N6O3S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is N-[[4-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 99656140
• Molecular Formula: C35H34N6O3S2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.21
• IUPAC Name: N-[[4-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccs4)n3-c3cccc(C)c3C)[C@H](c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C35H34N6O3S2/c1-22-10-12-26(13-11-22)30-19-28(25-14-16-27(44-4)17-15-25)39-41(30)33(42)21-46-35-38-37-32(20-36-34(43)31-9-6-18-45-31)40(35)29-8-5-7-23(2)24(29)3/h5-18,30H,19-21H2,1-4H3,(H,36,43)/t30-/m0/s1
• InChIKey: YXTPXYMDFUYJEZ-PMERELPUSA-N
• XLogP: 6.66
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 99656140) is N-[[4-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-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-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[4-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4cccs4)n3-c3cccc(C)c3C)[C@H](c3ccc(C)cc3)C2)cc1.

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

The InChIKey is YXTPXYMDFUYJEZ-PMERELPUSA-N. The full InChI is InChI=1S/C35H34N6O3S2/c1-22-10-12-26(13-11-22)30-19-28(25-14-16-27(44-4)17-15-25)39-41(30)33(42)21-46-35-38-37-32(20-36-34(43)31-9-6-18-45-31)40(35)29-8-5-7-23(2)24(29)3/h5-18,30H,19-21H2,1-4H3,(H,36,43)/t30-/m0/s1.

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

N-[[4-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 650.83 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,3-dimethylphenyl)-5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 99656140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).