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

C30H32N4O4S2 — CID 19643521

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

methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 19643521) has the molecular formula C30H32N4O4S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• PubChem CID: 19643521
• Molecular Formula: C30H32N4O4S2
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.19
• IUPAC Name: methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1scc(-c2cc(C)ccc2C)c1C(=O)OC
• InChI: InChI=1S/C30H32N4O4S2/c1-7-12-34-25(15-38-24-11-9-18(2)13-21(24)5)32-33-30(34)40-17-26(35)31-28-27(29(36)37-6)23(16-39-28)22-14-19(3)8-10-20(22)4/h7-11,13-14,16H,1,12,15,17H2,2-6H3,(H,31,35)
• InChIKey: DOCPRIFBVHVLNR-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (CID 19643521) is methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1scc(-c2cc(C)ccc2C)c1C(=O)OC.

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

The InChIKey is DOCPRIFBVHVLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S2/c1-7-12-34-25(15-38-24-11-9-18(2)13-21(24)5)32-33-30(34)40-17-26(35)31-28-27(29(36)37-6)23(16-39-28)22-14-19(3)8-10-20(22)4/h7-11,13-14,16H,1,12,15,17H2,2-6H3,(H,31,35).

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

methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 576.74 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19643521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).