N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide

C35H34N6O5S2 — CID 99660419

About N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide

N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide (PubChem CID 99660419) has the molecular formula C35H34N6O5S2 and a molecular weight of 682.83 g/mol. Its IUPAC name is N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
• PubChem CID: 99660419
• Molecular Formula: C35H34N6O5S2
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.20
• IUPAC Name: N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccc(OC)c3OC)n2-c2cccc(C)c2)c1
• InChI: InChI=1S/C35H34N6O5S2/c1-22-9-5-11-24(17-22)40-31(20-36-34(43)23-10-6-12-25(18-23)44-2)37-38-35(40)48-21-32(42)41-28(19-27(39-41)30-15-8-16-47-30)26-13-7-14-29(45-3)33(26)46-4/h5-18,28H,19-21H2,1-4H3,(H,36,43)/t28-/m0/s1
• InChIKey: ASASEQBDZZCGRO-NDEPHWFRSA-N
• XLogP: 6.06
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?

The IUPAC name of N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide (CID 99660419) is N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide.

What is the SMILES notation for N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?

The canonical SMILES for N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccc(OC)c3OC)n2-c2cccc(C)c2)c1.

What is the InChIKey of N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?

The InChIKey is ASASEQBDZZCGRO-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H34N6O5S2/c1-22-9-5-11-24(17-22)40-31(20-36-34(43)23-10-6-12-25(18-23)44-2)37-38-35(40)48-21-32(42)41-28(19-27(39-41)30-15-8-16-47-30)26-13-7-14-29(45-3)33(26)46-4/h5-18,28H,19-21H2,1-4H3,(H,36,43)/t28-/m0/s1.

What are the key properties of N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide?

N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide has a molecular weight of 682.83 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 99660419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).