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

C28H27FN4O4S2 — CID 17305400

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

methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 17305400) has the molecular formula C28H27FN4O4S2 and a molecular weight of 566.68 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 17305400
• Molecular Formula: C28H27FN4O4S2
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.15
• IUPAC Name: methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1scc(-c2cc(C)ccc2C)c1C(=O)OC
• InChI: InChI=1S/C28H27FN4O4S2/c1-5-12-33-23(14-37-20-10-8-19(29)9-11-20)31-32-28(33)39-16-24(34)30-26-25(27(35)36-4)22(15-38-26)21-13-17(2)6-7-18(21)3/h5-11,13,15H,1,12,14,16H2,2-4H3,(H,30,34)
• InChIKey: AVWQLAFPSNAQFT-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 17305400) is methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1scc(-c2cc(C)ccc2C)c1C(=O)OC.

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

The InChIKey is AVWQLAFPSNAQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S2/c1-5-12-33-23(14-37-20-10-8-19(29)9-11-20)31-32-28(33)39-16-24(34)30-26-25(27(35)36-4)22(15-38-26)21-13-17(2)6-7-18(21)3/h5-11,13,15H,1,12,14,16H2,2-4H3,(H,30,34).

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

methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17305400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).