5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one

C19H22FN5O4S2 — CID 139511236

IUPAC5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
SMILESCS(=O)(=O)CCn1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O
InChIInChI=1S/C19H22FN5O4S2/c1-31(28,29)7-6-23-11-15(2-5-18(23)26)17-4-3-16(30-17)12-24-13-22-25(19(24)27)10-14(8-20)9-21/h2-5,8,11,13H,6-7,9-10,12,21H2,1H3/b14-8+
InChIKeyFIGRZHOYBGUMSF-RIYZIHGNSA-N
MW467.55 g/mol
LogP0.84
Rot. Bonds9

About 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one

5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one (PubChem CID 139511236) has the molecular formula C19H22FN5O4S2 and a molecular weight of 467.55 g/mol. Its IUPAC name is 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
PubChem CID139511236
Molecular FormulaC19H22FN5O4S2
Molecular Weight467.55 g/mol
Exact Mass467.11
IUPAC Name5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
SMILESCS(=O)(=O)CCn1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O
InChIInChI=1S/C19H22FN5O4S2/c1-31(28,29)7-6-23-11-15(2-5-18(23)26)17-4-3-16(30-17)12-24-13-22-25(19(24)27)10-14(8-20)9-21/h2-5,8,11,13H,6-7,9-10,12,21H2,1H3/b14-8+
InChIKeyFIGRZHOYBGUMSF-RIYZIHGNSA-N
XLogP0.84
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one?
The IUPAC name of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one (CID 139511236) is 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one.
What is the SMILES notation for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one?
The canonical SMILES for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one is CS(=O)(=O)CCn1cc(-c2ccc(Cn3cnn(C/C(=C/F)CN)c3=O)s2)ccc1=O.
What is the InChIKey of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one?
The InChIKey is FIGRZHOYBGUMSF-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H22FN5O4S2/c1-31(28,29)7-6-23-11-15(2-5-18(23)26)17-4-3-16(30-17)12-24-13-22-25(19(24)27)10-14(8-20)9-21/h2-5,8,11,13H,6-7,9-10,12,21H2,1H3/b14-8+.
What are the key properties of 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one?
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one has a molecular weight of 467.55 g/mol, XLogP of 0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-(2-methylsulfonylethyl)pyridin-2-one is sourced from PubChem (CID 139511236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).