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

C25H23N3O4S — CID 70025453

IUPAC2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCOc1ccc(-c2ccc(SCC(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23N3O4S/c1-32-20-10-6-17(7-11-20)18-8-12-21(13-9-18)33-16-19(25(30)31)14-15-28-24(29)22-4-2-3-5-23(22)26-27-28/h2-13,19H,14-16H2,1H3,(H,30,31)
InChIKeyQFZUBVXFSMHSFW-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.35
Rot. Bonds9

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

2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 70025453) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID70025453
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCOc1ccc(-c2ccc(SCC(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23N3O4S/c1-32-20-10-6-17(7-11-20)18-8-12-21(13-9-18)33-16-19(25(30)31)14-15-28-24(29)22-4-2-3-5-23(22)26-27-28/h2-13,19H,14-16H2,1H3,(H,30,31)
InChIKeyQFZUBVXFSMHSFW-UHFFFAOYSA-N
XLogP4.35
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 70025453) is 2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is COc1ccc(-c2ccc(SCC(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is QFZUBVXFSMHSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-32-20-10-6-17(7-11-20)18-8-12-21(13-9-18)33-16-19(25(30)31)14-15-28-24(29)22-4-2-3-5-23(22)26-27-28/h2-13,19H,14-16H2,1H3,(H,30,31).
What are the key properties of 2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 461.54 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 70025453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).