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

C27H28N4O5S2 — CID 19636137

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

methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19636137) has the molecular formula C27H28N4O5S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19636137
• Molecular Formula: C27H28N4O5S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.15
• IUPAC Name: methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1nnc(C(C)Oc2cccc(C)c2)n1C
• InChI: InChI=1S/C27H28N4O5S2/c1-16-7-6-8-20(13-16)36-17(2)24-29-30-27(31(24)3)38-15-22(32)28-25-23(26(33)35-5)21(14-37-25)18-9-11-19(34-4)12-10-18/h6-14,17H,15H2,1-5H3,(H,28,32)
• InChIKey: XFLXCAGKBYLXEF-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19636137) is methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1nnc(C(C)Oc2cccc(C)c2)n1C.

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

The InChIKey is XFLXCAGKBYLXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S2/c1-16-7-6-8-20(13-16)36-17(2)24-29-30-27(31(24)3)38-15-22(32)28-25-23(26(33)35-5)21(14-37-25)18-9-11-19(34-4)12-10-18/h6-14,17H,15H2,1-5H3,(H,28,32).

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

methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-methoxyphenyl)-2-[[2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19636137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).