2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H21ClFN3O3S — CID 66826792

IUPAC2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccc(F)cc2c1=O)SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClFN3O3S/c26-19-7-5-18(6-8-19)17-3-1-16(2-4-17)12-14-34-23(25(32)33)11-13-30-24(31)21-15-20(27)9-10-22(21)28-29-30/h1-10,15,23H,11-14H2,(H,32,33)
InChIKeyIYIAQYQXJATMKN-UHFFFAOYSA-N
MW497.98 g/mol
LogP5.07
Rot. Bonds9

About 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66826792) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66826792
Molecular FormulaC25H21ClFN3O3S
Molecular Weight497.98 g/mol
Exact Mass497.10
IUPAC Name2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccc(F)cc2c1=O)SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClFN3O3S/c26-19-7-5-18(6-8-19)17-3-1-16(2-4-17)12-14-34-23(25(32)33)11-13-30-24(31)21-15-20(27)9-10-22(21)28-29-30/h1-10,15,23H,11-14H2,(H,32,33)
InChIKeyIYIAQYQXJATMKN-UHFFFAOYSA-N
XLogP5.07
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66826792) is 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)C(CCn1nnc2ccc(F)cc2c1=O)SCCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is IYIAQYQXJATMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c26-19-7-5-18(6-8-19)17-3-1-16(2-4-17)12-14-34-23(25(32)33)11-13-30-24(31)21-15-20(27)9-10-22(21)28-29-30/h1-10,15,23H,11-14H2,(H,32,33).
What are the key properties of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 497.98 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66826792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).