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

C19H19FN4O3S — CID 146195920

IUPACmethyl 3-[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)c1cccc(-c2ccc(C(C/C(=C\F)CN)n3cn[nH]c3=O)s2)c1
InChIInChI=1S/C19H19FN4O3S/c1-27-18(25)14-4-2-3-13(8-14)16-5-6-17(28-16)15(7-12(9-20)10-21)24-11-22-23-19(24)26/h2-6,8-9,11,15H,7,10,21H2,1H3,(H,23,26)/b12-9+
InChIKeyOPKPISGJFPOCOS-FMIVXFBMSA-N
MW402.45 g/mol
LogP2.88
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]benzoate

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 (PubChem CID 146195920) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 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]benzoate.

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]benzoate
PubChem CID146195920
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
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]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C(C/C(=C\F)CN)n3cn[nH]c3=O)s2)c1
InChIInChI=1S/C19H19FN4O3S/c1-27-18(25)14-4-2-3-13(8-14)16-5-6-17(28-16)15(7-12(9-20)10-21)24-11-22-23-19(24)26/h2-6,8-9,11,15H,7,10,21H2,1H3,(H,23,26)/b12-9+
InChIKeyOPKPISGJFPOCOS-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

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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]benzoate?
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]benzoate (CID 146195920) 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]benzoate.
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]benzoate?
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]benzoate is COC(=O)c1cccc(-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]benzoate?
The InChIKey is OPKPISGJFPOCOS-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-27-18(25)14-4-2-3-13(8-14)16-5-6-17(28-16)15(7-12(9-20)10-21)24-11-22-23-19(24)26/h2-6,8-9,11,15H,7,10,21H2,1H3,(H,23,26)/b12-9+.
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]benzoate?
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 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 3-[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 146195920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).