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

C24H20ClN3O3S — CID 66826574

IUPAC2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)SCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20ClN3O3S/c25-19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-32-22(24(30)31)13-14-28-23(29)20-3-1-2-4-21(20)26-27-28/h1-12,22H,13-15H2,(H,30,31)
InChIKeyIBYQAWLYTDUQBB-UHFFFAOYSA-N
MW465.96 g/mol
LogP4.89
Rot. Bonds8

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

2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66826574) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66826574
Molecular FormulaC24H20ClN3O3S
Molecular Weight465.96 g/mol
Exact Mass465.09
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)SCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20ClN3O3S/c25-19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-32-22(24(30)31)13-14-28-23(29)20-3-1-2-4-21(20)26-27-28/h1-12,22H,13-15H2,(H,30,31)
InChIKeyIBYQAWLYTDUQBB-UHFFFAOYSA-N
XLogP4.89
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825267
2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66826824
3-[[(4-chlorophenyl)-phenylmethyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4850740
(2S,3R)-5-[4-(4-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67183047
2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66826318
2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 70025453
(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25009770
4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118585964
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
(2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67182724
(2S)-2-[(S)-[4-[(4-chlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56651316
2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825278

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66826574) is 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)C(CCn1nnc2ccccc2c1=O)SCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is IBYQAWLYTDUQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c25-19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-32-22(24(30)31)13-14-28-23(29)20-3-1-2-4-21(20)26-27-28/h1-12,22H,13-15H2,(H,30,31).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 465.96 g/mol, XLogP of 4.89, 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-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66826574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).