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

C19H18F2N4O3S — CID 146195821

IUPACmethyl 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
SMILESCOC(=O)c1cc(F)cc(-c2ccc(C(C/C(=C\F)CN)n3cn[nH]c3=O)s2)c1
InChIInChI=1S/C19H18F2N4O3S/c1-28-18(26)13-5-12(6-14(21)7-13)16-2-3-17(29-16)15(4-11(8-20)9-22)25-10-23-24-19(25)27/h2-3,5-8,10,15H,4,9,22H2,1H3,(H,24,27)/b11-8+
InChIKeyBTSSHLLFQBJGRL-DHZHZOJOSA-N
MW420.44 g/mol
LogP3.02
Rot. Bonds7

About 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

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 (PubChem CID 146195821) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID146195821
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(F)cc(-c2ccc(C(C/C(=C\F)CN)n3cn[nH]c3=O)s2)c1
InChIInChI=1S/C19H18F2N4O3S/c1-28-18(26)13-5-12(6-14(21)7-13)16-2-3-17(29-16)15(4-11(8-20)9-22)25-10-23-24-19(25)27/h2-3,5-8,10,15H,4,9,22H2,1H3,(H,24,27)/b11-8+
InChIKeyBTSSHLLFQBJGRL-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

Analyze 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 with MolForge

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Related Compounds

ethyl 3-[1-[4-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate
CID 117839671
ethyl 3-[1-[6-oxo-5-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,2-dihydro-1,3,5-triazin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]benzoate
CID 117849222
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]benzoate
CID 146195777
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]benzoate
CID 146195920
Methyl 2-fluoro-5-[(1-{[(2-thienylmethyl)amino]carbonyl}-3-pyrrolidinyl)methyl]benzoate
CID 166614926
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(F)cc(-c2ccc(C(C/C(=C\F)CN)n3cn[nH]c3=O)s2)c1.
What is the InChIKey of 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?
The InChIKey is BTSSHLLFQBJGRL-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-28-18(26)13-5-12(6-14(21)7-13)16-2-3-17(29-16)15(4-11(8-20)9-22)25-10-23-24-19(25)27/h2-3,5-8,10,15H,4,9,22H2,1H3,(H,24,27)/b11-8+.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 146195821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).