methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C29H30N4O3S2 — CID 17303179

About methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 17303179) has the molecular formula C29H30N4O3S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 17303179
• Molecular Formula: C29H30N4O3S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.18
• IUPAC Name: methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)nnc1-c1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H30N4O3S2/c1-6-16-33-26(22-14-12-20(13-15-22)18(2)3)31-32-29(33)37-17-23(34)30-27-25(28(35)36-5)24(19(4)38-27)21-10-8-7-9-11-21/h6-15,18H,1,16-17H2,2-5H3,(H,30,34)
• InChIKey: YHYXWVZBRKLUGS-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 17303179) is methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)nnc1-c1ccc(C(C)C)cc1.

What is the InChIKey of methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is YHYXWVZBRKLUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S2/c1-6-16-33-26(22-14-12-20(13-15-22)18(2)3)31-32-29(33)37-17-23(34)30-27-25(28(35)36-5)24(19(4)38-27)21-10-8-7-9-11-21/h6-15,18H,1,16-17H2,2-5H3,(H,30,34).

What are the key properties of methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 546.72 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-4-phenyl-2-[[2-[[5-(4-propan-2-ylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17303179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).