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

C24H19F2N3O3S — CID 56960870

IUPAC2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2nnn(CCC(Sc3ccc(-c4ccc(F)c(F)c4)cc3)C(=O)O)c(=O)c2c1
InChIInChI=1S/C24H19F2N3O3S/c1-14-2-9-21-18(12-14)23(30)29(28-27-21)11-10-22(24(31)32)33-17-6-3-15(4-7-17)16-5-8-19(25)20(26)13-16/h2-9,12-13,22H,10-11H2,1H3,(H,31,32)
InChIKeyFRZACHGZNSYPEK-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.68
Rot. Bonds7

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

2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56960870) has the molecular formula C24H19F2N3O3S and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56960870
Molecular FormulaC24H19F2N3O3S
Molecular Weight467.50 g/mol
Exact Mass467.11
IUPAC Name2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2nnn(CCC(Sc3ccc(-c4ccc(F)c(F)c4)cc3)C(=O)O)c(=O)c2c1
InChIInChI=1S/C24H19F2N3O3S/c1-14-2-9-21-18(12-14)23(30)29(28-27-21)11-10-22(24(31)32)33-17-6-3-15(4-7-17)16-5-8-19(25)20(26)13-16/h2-9,12-13,22H,10-11H2,1H3,(H,31,32)
InChIKeyFRZACHGZNSYPEK-UHFFFAOYSA-N
XLogP4.68
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56960870) is 2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1ccc2nnn(CCC(Sc3ccc(-c4ccc(F)c(F)c4)cc3)C(=O)O)c(=O)c2c1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is FRZACHGZNSYPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O3S/c1-14-2-9-21-18(12-14)23(30)29(28-27-21)11-10-22(24(31)32)33-17-6-3-15(4-7-17)16-5-8-19(25)20(26)13-16/h2-9,12-13,22H,10-11H2,1H3,(H,31,32).
What are the key properties of 2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 467.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56960870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).