2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H22ClN3O3S — CID 66825267

IUPAC2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2c(=O)n(CCC(SCc3ccc(-c4ccc(Cl)cc4)cc3)C(=O)O)nnc2c1
InChIInChI=1S/C25H22ClN3O3S/c1-16-2-11-21-22(14-16)27-28-29(24(21)30)13-12-23(25(31)32)33-15-17-3-5-18(6-4-17)19-7-9-20(26)10-8-19/h2-11,14,23H,12-13,15H2,1H3,(H,31,32)
InChIKeyQRIPOVUMXTVJIU-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.20
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66825267) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66825267
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2c(=O)n(CCC(SCc3ccc(-c4ccc(Cl)cc4)cc3)C(=O)O)nnc2c1
InChIInChI=1S/C25H22ClN3O3S/c1-16-2-11-21-22(14-16)27-28-29(24(21)30)13-12-23(25(31)32)33-15-17-3-5-18(6-4-17)19-7-9-20(26)10-8-19/h2-11,14,23H,12-13,15H2,1H3,(H,31,32)
InChIKeyQRIPOVUMXTVJIU-UHFFFAOYSA-N
XLogP5.20
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66825267) is 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1ccc2c(=O)n(CCC(SCc3ccc(-c4ccc(Cl)cc4)cc3)C(=O)O)nnc2c1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is QRIPOVUMXTVJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-16-2-11-21-22(14-16)27-28-29(24(21)30)13-12-23(25(31)32)33-15-17-3-5-18(6-4-17)19-7-9-20(26)10-8-19/h2-11,14,23H,12-13,15H2,1H3,(H,31,32).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 479.99 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66825267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).