methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C25H23FN4O5S2 — CID 19724079

About methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19724079) has the molecular formula C25H23FN4O5S2 and a molecular weight of 542.61 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19724079
• Molecular Formula: C25H23FN4O5S2
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.11
• IUPAC Name: methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnc(-c2ccco2)n1CC1CCCO1
• InChI: InChI=1S/C25H23FN4O5S2/c1-33-24(32)21-18(15-6-8-16(26)9-7-15)13-36-23(21)27-20(31)14-37-25-29-28-22(19-5-3-11-35-19)30(25)12-17-4-2-10-34-17/h3,5-9,11,13,17H,2,4,10,12,14H2,1H3,(H,27,31)
• InChIKey: NJVRTMFAFHZGFP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 108.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.10
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-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19724079) is methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnc(-c2ccco2)n1CC1CCCO1.

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

The InChIKey is NJVRTMFAFHZGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5S2/c1-33-24(32)21-18(15-6-8-16(26)9-7-15)13-36-23(21)27-20(31)14-37-25-29-28-22(19-5-3-11-35-19)30(25)12-17-4-2-10-34-17/h3,5-9,11,13,17H,2,4,10,12,14H2,1H3,(H,27,31).

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

methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 542.61 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-fluorophenyl)-2-[[2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19724079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).