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

C27H25FN4O5S2 — CID 19633441

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

methyl 4-(4-fluorophenyl)-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19633441) has the molecular formula C27H25FN4O5S2 and a molecular weight of 568.65 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-fluorophenyl)-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19633441
• Molecular Formula: C27H25FN4O5S2
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.13
• IUPAC Name: methyl 4-(4-fluorophenyl)-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC
• InChI: InChI=1S/C27H25FN4O5S2/c1-4-13-32-22(14-37-20-11-9-19(35-2)10-12-20)30-31-27(32)39-16-23(33)29-25-24(26(34)36-3)21(15-38-25)17-5-7-18(28)8-6-17/h4-12,15H,1,13-14,16H2,2-3H3,(H,29,33)
• InChIKey: HKXGETVGBJFXEM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of methyl 4-(4-fluorophenyl)-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19633441) is methyl 4-(4-fluorophenyl)-2-[[2-[[5-[(4-methoxyphenoxy)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-(4-fluorophenyl)-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-fluorophenyl)-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC.

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

The InChIKey is HKXGETVGBJFXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O5S2/c1-4-13-32-22(14-37-20-11-9-19(35-2)10-12-20)30-31-27(32)39-16-23(33)29-25-24(26(34)36-3)21(15-38-25)17-5-7-18(28)8-6-17/h4-12,15H,1,13-14,16H2,2-3H3,(H,29,33).

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

methyl 4-(4-fluorophenyl)-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 568.65 g/mol, XLogP of 5.44, 12 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-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19633441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).