[(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate

C26H32FN7O4SSi — CID 175060926

About [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate

[(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate (PubChem CID 175060926) has the molecular formula C26H32FN7O4SSi and a molecular weight of 585.74 g/mol. Its IUPAC name is [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate.

Molecular Properties

• Compound Name: [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate
• PubChem CID: 175060926
• Molecular Formula: C26H32FN7O4SSi
• Molecular Weight: 585.74 g/mol
• Exact Mass: 585.20
• IUPAC Name: [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate
• SMILES: C[Si](C)(C)CCOCn1cnc(-c2ccc(-c3ccc(Cn4cnn(C/C(=C\F)COC(N)=O)c4=O)s3)cc2)n1
• InChI: InChI=1S/C26H32FN7O4SSi/c1-40(2,3)11-10-37-18-33-16-29-24(31-33)21-6-4-20(5-7-21)23-9-8-22(39-23)14-32-17-30-34(26(32)36)13-19(12-27)15-38-25(28)35/h4-9,12,16-17H,10-11,13-15,18H2,1-3H3,(H2,28,35)/b19-12+
• InChIKey: KFQQGUKNSRCLHQ-XDHOZWIPSA-N
• XLogP: 4.34
• TPSA: 132.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate?

The IUPAC name of [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate (CID 175060926) is [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate.

What is the SMILES notation for [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate?

The canonical SMILES for [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate is C[Si](C)(C)CCOCn1cnc(-c2ccc(-c3ccc(Cn4cnn(C/C(=C\F)COC(N)=O)c4=O)s3)cc2)n1.

What is the InChIKey of [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate?

The InChIKey is KFQQGUKNSRCLHQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H32FN7O4SSi/c1-40(2,3)11-10-37-18-33-16-29-24(31-33)21-6-4-20(5-7-21)23-9-8-22(39-23)14-32-17-30-34(26(32)36)13-19(12-27)15-38-25(28)35/h4-9,12,16-17H,10-11,13-15,18H2,1-3H3,(H2,28,35)/b19-12+.

What are the key properties of [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate?

[(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate has a molecular weight of 585.74 g/mol, XLogP of 4.34, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-fluoro-2-[[5-oxo-4-[[5-[4-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-1-yl]methyl]prop-2-enyl] carbamate is sourced from PubChem (CID 175060926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).