2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H22FN3O3S — CID 66826652

IUPAC2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2nnn(CCC(Sc3ccc(-c4ccc(F)c(C)c4)cc3)C(=O)O)c(=O)c2c1
InChIInChI=1S/C25H22FN3O3S/c1-15-3-10-22-20(13-15)24(30)29(28-27-22)12-11-23(25(31)32)33-19-7-4-17(5-8-19)18-6-9-21(26)16(2)14-18/h3-10,13-14,23H,11-12H2,1-2H3,(H,31,32)
InChIKeyCSUSIVXVWKQOIS-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.85
Rot. Bonds7

About 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66826652) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66826652
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2nnn(CCC(Sc3ccc(-c4ccc(F)c(C)c4)cc3)C(=O)O)c(=O)c2c1
InChIInChI=1S/C25H22FN3O3S/c1-15-3-10-22-20(13-15)24(30)29(28-27-22)12-11-23(25(31)32)33-19-7-4-17(5-8-19)18-6-9-21(26)16(2)14-18/h3-10,13-14,23H,11-12H2,1-2H3,(H,31,32)
InChIKeyCSUSIVXVWKQOIS-UHFFFAOYSA-N
XLogP4.85
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66826652) is 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1ccc2nnn(CCC(Sc3ccc(-c4ccc(F)c(C)c4)cc3)C(=O)O)c(=O)c2c1.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is CSUSIVXVWKQOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-15-3-10-22-20(13-15)24(30)29(28-27-22)12-11-23(25(31)32)33-19-7-4-17(5-8-19)18-6-9-21(26)16(2)14-18/h3-10,13-14,23H,11-12H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 463.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66826652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).