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

C25H30N4O4S2 — CID 19732736

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

methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19732736) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 19732736
• Molecular Formula: C25H30N4O4S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.17
• IUPAC Name: methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nnc1-c1ccc(OCCCC)cc1
• InChI: InChI=1S/C25H30N4O4S2/c1-6-8-14-33-19-11-9-18(10-12-19)22-27-28-25(29(22)13-7-2)34-15-20(30)26-23-21(24(31)32-5)16(3)17(4)35-23/h7,9-12H,2,6,8,13-15H2,1,3-5H3,(H,26,30)
• InChIKey: XTFCESMXFUWYJW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 19732736) is methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

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

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

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

The InChIKey is XTFCESMXFUWYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-6-8-14-33-19-11-9-18(10-12-19)22-27-28-25(29(22)13-7-2)34-15-20(30)26-23-21(24(31)32-5)16(3)17(4)35-23/h7,9-12H,2,6,8,13-15H2,1,3-5H3,(H,26,30).

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

methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19732736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).