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

C24H24N4O4S2 — CID 55322438

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

ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 55322438) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 55322438
• Molecular Formula: C24H24N4O4S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.12
• IUPAC Name: ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1nnc(-c2ccoc2C)n1C
• InChI: InChI=1S/C24H24N4O4S2/c1-5-31-23(30)20-18(16-8-6-14(2)7-9-16)12-33-22(20)25-19(29)13-34-24-27-26-21(28(24)4)17-10-11-32-15(17)3/h6-12H,5,13H2,1-4H3,(H,25,29)
• InChIKey: ODGQSEVVSFLENN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.33
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 ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 55322438) is ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1nnc(-c2ccoc2C)n1C.

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

The InChIKey is ODGQSEVVSFLENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-5-31-23(30)20-18(16-8-6-14(2)7-9-16)12-33-22(20)25-19(29)13-34-24-27-26-21(28(24)4)17-10-11-32-15(17)3/h6-12H,5,13H2,1-4H3,(H,25,29).

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

ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 55322438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).