methyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

C26H24ClFN4O4S2 — CID 21164597

About methyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

methyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 21164597) has the molecular formula C26H24ClFN4O4S2 and a molecular weight of 575.09 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• PubChem CID: 21164597
• Molecular Formula: C26H24ClFN4O4S2
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.09
• IUPAC Name: methyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CSc1nnc(COc2ccc(F)c(Cl)c2)n1C
• InChI: InChI=1S/C26H24ClFN4O4S2/c1-14-5-6-15(2)17(9-14)18-12-37-24(23(18)25(34)35-4)29-22(33)13-38-26-31-30-21(32(26)3)11-36-16-7-8-20(28)19(27)10-16/h5-10,12H,11,13H2,1-4H3,(H,29,33)
• InChIKey: DBBRXPFDXSHBIS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	6.05
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-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate (CID 21164597) is methyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)CSc1nnc(COc2ccc(F)c(Cl)c2)n1C.

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

The InChIKey is DBBRXPFDXSHBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O4S2/c1-14-5-6-15(2)17(9-14)18-12-37-24(23(18)25(34)35-4)29-22(33)13-38-26-31-30-21(32(26)3)11-36-16-7-8-20(28)19(27)10-16/h5-10,12H,11,13H2,1-4H3,(H,29,33).

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

methyl 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 575.09 g/mol, XLogP of 6.05, 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-[(3-chloro-4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 21164597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).