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

C25H22F2N4O4S2 — CID 19643122

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

methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19643122) has the molecular formula C25H22F2N4O4S2 and a molecular weight of 544.61 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
• PubChem CID: 19643122
• Molecular Formula: C25H22F2N4O4S2
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.11
• IUPAC Name: methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2C)sc(C)c1-c1ccccc1
• InChI: InChI=1S/C25H22F2N4O4S2/c1-14-19(15-7-5-4-6-8-15)20(23(33)34-3)22(37-14)28-18(32)13-36-25-30-29-21(31(25)2)16-9-11-17(12-10-16)35-24(26)27/h4-12,24H,13H2,1-3H3,(H,28,32)
• InChIKey: BQJKUIKMDISUDN-UHFFFAOYSA-N
• XLogP: 5.64
• 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	544.61
LogP ≤ 5	5.64
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]-5-methyl-4-phenylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19643122) is methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-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]-5-methyl-4-phenylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2C)sc(C)c1-c1ccccc1.

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

The InChIKey is BQJKUIKMDISUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4S2/c1-14-19(15-7-5-4-6-8-15)20(23(33)34-3)22(37-14)28-18(32)13-36-25-30-29-21(31(25)2)16-9-11-17(12-10-16)35-24(26)27/h4-12,24H,13H2,1-3H3,(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]-5-methyl-4-phenylthiophene-3-carboxylate?

methyl 2-[[2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 5.64, 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]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19643122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).