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

C33H29N7O5S2 — CID 99660215

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

N-[[4-(2-methoxyphenyl)-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (PubChem CID 99660215) has the molecular formula C33H29N7O5S2 and a molecular weight of 667.77 g/mol. Its IUPAC name is N-[[4-(2-methoxyphenyl)-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-(2-methoxyphenyl)-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• PubChem CID: 99660215
• Molecular Formula: C33H29N7O5S2
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.17
• IUPAC Name: N-[[4-(2-methoxyphenyl)-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• SMILES: COc1ccccc1-n1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C33H29N7O5S2/c1-21-9-11-22(12-10-21)27-18-25(29-8-5-17-46-29)37-39(27)31(41)20-47-33-36-35-30(38(33)26-6-3-4-7-28(26)45-2)19-34-32(42)23-13-15-24(16-14-23)40(43)44/h3-17,27H,18-20H2,1-2H3,(H,34,42)/t27-/m0/s1
• InChIKey: SGQJWFDLRBJSKF-MHZLTWQESA-N
• XLogP: 5.95
• TPSA: 144.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[4-(2-methoxyphenyl)-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (CID 99660215) is N-[[4-(2-methoxyphenyl)-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

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

The canonical SMILES for N-[[4-(2-methoxyphenyl)-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is COc1ccccc1-n1c(CNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(C)cc1.

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

The InChIKey is SGQJWFDLRBJSKF-MHZLTWQESA-N. The full InChI is InChI=1S/C33H29N7O5S2/c1-21-9-11-22(12-10-21)27-18-25(29-8-5-17-46-29)37-39(27)31(41)20-47-33-36-35-30(38(33)26-6-3-4-7-28(26)45-2)19-34-32(42)23-13-15-24(16-14-23)40(43)44/h3-17,27H,18-20H2,1-2H3,(H,34,42)/t27-/m0/s1.

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

N-[[4-(2-methoxyphenyl)-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 667.77 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-methoxyphenyl)-5-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 99660215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).