6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one

C19H18FN5O2S — CID 146196005

IUPAC6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
SMILESNC/C(=C/F)CC(c1ccc(-c2ccc3c(c2)C(=O)NC3)s1)n1cn[nH]c1=O
InChIInChI=1S/C19H18FN5O2S/c20-7-11(8-21)5-15(25-10-23-24-19(25)27)17-4-3-16(28-17)12-1-2-13-9-22-18(26)14(13)6-12/h1-4,6-7,10,15H,5,8-9,21H2,(H,22,26)(H,24,27)/b11-7+
InChIKeyFTOOOFIUEKUOGI-YRNVUSSQSA-N
MW399.45 g/mol
LogP2.33
Rot. Bonds6

About 6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one

6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one (PubChem CID 146196005) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
PubChem CID146196005
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
SMILESNC/C(=C/F)CC(c1ccc(-c2ccc3c(c2)C(=O)NC3)s1)n1cn[nH]c1=O
InChIInChI=1S/C19H18FN5O2S/c20-7-11(8-21)5-15(25-10-23-24-19(25)27)17-4-3-16(28-17)12-1-2-13-9-22-18(26)14(13)6-12/h1-4,6-7,10,15H,5,8-9,21H2,(H,22,26)(H,24,27)/b11-7+
InChIKeyFTOOOFIUEKUOGI-YRNVUSSQSA-N
XLogP2.33
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one (CID 146196005) is 6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one is NC/C(=C/F)CC(c1ccc(-c2ccc3c(c2)C(=O)NC3)s1)n1cn[nH]c1=O.
What is the InChIKey of 6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is FTOOOFIUEKUOGI-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c20-7-11(8-21)5-15(25-10-23-24-19(25)27)17-4-3-16(28-17)12-1-2-13-9-22-18(26)14(13)6-12/h1-4,6-7,10,15H,5,8-9,21H2,(H,22,26)(H,24,27)/b11-7+.
What are the key properties of 6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one?
6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 399.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 146196005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).