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

C19H18F2N4O3S — CID 146195810

IUPACmethyl 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
SMILESCOC(=O)c1ccc(-c2ccc(C(C/C(=C\F)CN)n3cn[nH]c3=O)s2)cc1F
InChIInChI=1S/C19H18F2N4O3S/c1-28-18(26)13-3-2-12(7-14(13)21)16-4-5-17(29-16)15(6-11(8-20)9-22)25-10-23-24-19(25)27/h2-5,7-8,10,15H,6,9,22H2,1H3,(H,24,27)/b11-8+
InChIKeyCRJDCTZJEWCUFE-DHZHZOJOSA-N
MW420.44 g/mol
LogP3.02
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]-2-fluorobenzoate

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 (PubChem CID 146195810) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 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]-2-fluorobenzoate.

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]-2-fluorobenzoate
PubChem CID146195810
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
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]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(C/C(=C\F)CN)n3cn[nH]c3=O)s2)cc1F
InChIInChI=1S/C19H18F2N4O3S/c1-28-18(26)13-3-2-12(7-14(13)21)16-4-5-17(29-16)15(6-11(8-20)9-22)25-10-23-24-19(25)27/h2-5,7-8,10,15H,6,9,22H2,1H3,(H,24,27)/b11-8+
InChIKeyCRJDCTZJEWCUFE-DHZHZOJOSA-N
XLogP3.02
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-2-fluorobenzoate?
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]-2-fluorobenzoate (CID 146195810) 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]-2-fluorobenzoate.
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]-2-fluorobenzoate?
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]-2-fluorobenzoate is COC(=O)c1ccc(-c2ccc(C(C/C(=C\F)CN)n3cn[nH]c3=O)s2)cc1F.
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]-2-fluorobenzoate?
The InChIKey is CRJDCTZJEWCUFE-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-28-18(26)13-3-2-12(7-14(13)21)16-4-5-17(29-16)15(6-11(8-20)9-22)25-10-23-24-19(25)27/h2-5,7-8,10,15H,6,9,22H2,1H3,(H,24,27)/b11-8+.
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]-2-fluorobenzoate?
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 has a molecular weight of 420.44 g/mol, XLogP of 3.02, 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]-2-fluorobenzoate is sourced from PubChem (CID 146195810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).