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

C24H19F3N4O4S2 — CID 19643118

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

methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 19643118) has the molecular formula C24H19F3N4O4S2 and a molecular weight of 548.57 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• PubChem CID: 19643118
• Molecular Formula: C24H19F3N4O4S2
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.08
• IUPAC Name: methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1C
• InChI: InChI=1S/C24H19F3N4O4S2/c1-31-20(14-5-9-16(10-6-14)35-23(26)27)29-30-24(31)37-12-18(32)28-21-19(22(33)34-2)17(11-36-21)13-3-7-15(25)8-4-13/h3-11,23H,12H2,1-2H3,(H,28,32)
• InChIKey: QISNBDMEXOHGAS-UHFFFAOYSA-N
• XLogP: 5.47
• 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	548.57
LogP ≤ 5	5.47
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 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 19643118) is methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1C.

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

The InChIKey is QISNBDMEXOHGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4S2/c1-31-20(14-5-9-16(10-6-14)35-23(26)27)29-30-24(31)37-12-18(32)28-21-19(22(33)34-2)17(11-36-21)13-3-7-15(25)8-4-13/h3-11,23H,12H2,1-2H3,(H,28,32).

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

methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 548.57 g/mol, XLogP of 5.47, 9 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-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19643118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).