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

C36H36N6O5S2 — CID 99660288

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

N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (PubChem CID 99660288) has the molecular formula C36H36N6O5S2 and a molecular weight of 696.86 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-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-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-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• PubChem CID: 99660288
• Molecular Formula: C36H36N6O5S2
• Molecular Weight: 696.86 g/mol
• Exact Mass: 696.22
• IUPAC Name: N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccc(OC)c2OC)n1-c1cccc(C)c1C
• InChI: InChI=1S/C36H36N6O5S2/c1-22-11-8-14-27(23(22)2)41-32(20-37-35(44)25-12-6-7-15-29(25)45-3)38-39-36(41)49-21-33(43)42-28(19-26(40-42)31-17-10-18-48-31)24-13-9-16-30(46-4)34(24)47-5/h6-18,28H,19-21H2,1-5H3,(H,37,44)/t28-/m0/s1
• InChIKey: HXZKUZQCQCWEPH-NDEPHWFRSA-N
• XLogP: 6.37
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.86
LogP ≤ 5	6.37
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-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-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-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (CID 99660288) is N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-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-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-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-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccc(OC)c2OC)n1-c1cccc(C)c1C.

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-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The InChIKey is HXZKUZQCQCWEPH-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H36N6O5S2/c1-22-11-8-14-27(23(22)2)41-32(20-37-35(44)25-12-6-7-15-29(25)45-3)38-39-36(41)49-21-33(43)42-28(19-26(40-42)31-17-10-18-48-31)24-13-9-16-30(46-4)34(24)47-5/h6-18,28H,19-21H2,1-5H3,(H,37,44)/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-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide has a molecular weight of 696.86 g/mol, XLogP of 6.37, 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-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 99660288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).