methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate

C19H19FN4O3S — CID 146195777

IUPACmethyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(C/C(=C\F)CN)n3cn[nH]c3=O)s2)cc1
InChIInChI=1S/C19H19FN4O3S/c1-27-18(25)14-4-2-13(3-5-14)16-6-7-17(28-16)15(8-12(9-20)10-21)24-11-22-23-19(24)26/h2-7,9,11,15H,8,10,21H2,1H3,(H,23,26)/b12-9+
InChIKeyCLYXZBUQFGREBM-FMIVXFBMSA-N
MW402.45 g/mol
LogP2.88
Rot. Bonds7

About methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate

methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate (PubChem CID 146195777) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate
PubChem CID146195777
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC Namemethyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(C/C(=C\F)CN)n3cn[nH]c3=O)s2)cc1
InChIInChI=1S/C19H19FN4O3S/c1-27-18(25)14-4-2-13(3-5-14)16-6-7-17(28-16)15(8-12(9-20)10-21)24-11-22-23-19(24)26/h2-7,9,11,15H,8,10,21H2,1H3,(H,23,26)/b12-9+
InChIKeyCLYXZBUQFGREBM-FMIVXFBMSA-N
XLogP2.88
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate
CID 139510592
methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate
CID 139510772
methyl 4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate
CID 139510933
methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate
CID 146195817
methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2-fluorobenzoate
CID 146195810
methyl 3-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-5-fluorobenzoate
CID 146195821
methyl 3-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate
CID 146195920
Methyl 4-[5-[[1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate
CID 173826367
Methyl 3-[5-[[1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]benzoate
CID 173826374
Methyl 4-[5-[[1-[2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate
CID 173826382
methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate
CID 175972633
methyl 2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-5-fluorobenzoate
CID 175972686

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate (CID 146195777) is methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C(C/C(=C\F)CN)n3cn[nH]c3=O)s2)cc1.
What is the InChIKey of methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate?
The InChIKey is CLYXZBUQFGREBM-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-27-18(25)14-4-2-13(3-5-14)16-6-7-17(28-16)15(8-12(9-20)10-21)24-11-22-23-19(24)26/h2-7,9,11,15H,8,10,21H2,1H3,(H,23,26)/b12-9+.
What are the key properties of methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate?
methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate has a molecular weight of 402.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]benzoate is sourced from PubChem (CID 146195777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).