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

C27H28N4O4S2 — CID 21165132

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

methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 21165132) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 21165132
• Molecular Formula: C27H28N4O4S2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.16
• IUPAC Name: methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CSc1nnc(COc2cccc(C)c2)n1C
• InChI: InChI=1S/C27H28N4O4S2/c1-16-7-6-8-19(11-16)35-13-22-29-30-27(31(22)4)37-15-23(32)28-25-24(26(33)34-5)21(14-36-25)20-12-17(2)9-10-18(20)3/h6-12,14H,13,15H2,1-5H3,(H,28,32)
• InChIKey: LOXRHHVJKXATOW-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 21165132) is methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CSc1nnc(COc2cccc(C)c2)n1C.

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

The InChIKey is LOXRHHVJKXATOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-16-7-6-8-19(11-16)35-13-22-29-30-27(31(22)4)37-15-23(32)28-25-24(26(33)34-5)21(14-36-25)20-12-17(2)9-10-18(20)3/h6-12,14H,13,15H2,1-5H3,(H,28,32).

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

methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 536.68 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,5-dimethylphenyl)-2-[[2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 21165132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).