(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate

C22H17N3O3S — CID 8821280

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(OCn1nnc2ccccc2c1=O)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H17N3O3S/c26-21-18-13-7-8-14-19(18)23-24-25(21)15-28-22(27)20(16-9-3-1-4-10-16)29-17-11-5-2-6-12-17/h1-14,20H,15H2/t20-/m0/s1
InChIKeyPUAMXSOZWAWXEH-FQEVSTJZSA-N
MW403.46 g/mol
LogP3.83
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 8821280) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate
PubChem CID8821280
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(OCn1nnc2ccccc2c1=O)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H17N3O3S/c26-21-18-13-7-8-14-19(18)23-24-25(21)15-28-22(27)20(16-9-3-1-4-10-16)29-17-11-5-2-6-12-17/h1-14,20H,15H2/t20-/m0/s1
InChIKeyPUAMXSOZWAWXEH-FQEVSTJZSA-N
XLogP3.83
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821312
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
CID 2548793
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 3442704
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885000
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 2559101

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate (CID 8821280) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate is O=C(OCn1nnc2ccccc2c1=O)[C@@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is PUAMXSOZWAWXEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-21-18-13-7-8-14-19(18)23-24-25(21)15-28-22(27)20(16-9-3-1-4-10-16)29-17-11-5-2-6-12-17/h1-14,20H,15H2/t20-/m0/s1.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 403.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 8821280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).