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

C23H17F2N3O3S — CID 66825206

IUPAC2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)Sc1ccc(-c2ccccc2F)cc1F
InChIInChI=1S/C23H17F2N3O3S/c24-17-7-3-1-5-15(17)14-9-10-20(18(25)13-14)32-21(23(30)31)11-12-28-22(29)16-6-2-4-8-19(16)26-27-28/h1-10,13,21H,11-12H2,(H,30,31)
InChIKeyWOLDEGNJFNFZRI-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.37
Rot. Bonds7

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

2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66825206) has the molecular formula C23H17F2N3O3S and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66825206
Molecular FormulaC23H17F2N3O3S
Molecular Weight453.47 g/mol
Exact Mass453.10
IUPAC Name2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)Sc1ccc(-c2ccccc2F)cc1F
InChIInChI=1S/C23H17F2N3O3S/c24-17-7-3-1-5-15(17)14-9-10-20(18(25)13-14)32-21(23(30)31)11-12-28-22(29)16-6-2-4-8-19(16)26-27-28/h1-10,13,21H,11-12H2,(H,30,31)
InChIKeyWOLDEGNJFNFZRI-UHFFFAOYSA-N
XLogP4.37
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66825206) is 2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)C(CCn1nnc2ccccc2c1=O)Sc1ccc(-c2ccccc2F)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is WOLDEGNJFNFZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O3S/c24-17-7-3-1-5-15(17)14-9-10-20(18(25)13-14)32-21(23(30)31)11-12-28-22(29)16-6-2-4-8-19(16)26-27-28/h1-10,13,21H,11-12H2,(H,30,31).
What are the key properties of 2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 453.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66825206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).