(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C21H18N4O5S — CID 3442704

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCCC(C(=O)OCn1nnc2ccccc2c1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18N4O5S/c1-31-11-10-17(25-19(27)13-6-2-3-7-14(13)20(25)28)21(29)30-12-24-18(26)15-8-4-5-9-16(15)22-23-24/h2-9,17H,10-12H2,1H3
InChIKeyVNCWWZRNSHFDPH-UHFFFAOYSA-N
MW438.47 g/mol
LogP1.71
Rot. Bonds7

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 3442704) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID3442704
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCCC(C(=O)OCn1nnc2ccccc2c1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18N4O5S/c1-31-11-10-17(25-19(27)13-6-2-3-7-14(13)20(25)28)21(29)30-12-24-18(26)15-8-4-5-9-16(15)22-23-24/h2-9,17H,10-12H2,1H3
InChIKeyVNCWWZRNSHFDPH-UHFFFAOYSA-N
XLogP1.71
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 4040828
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821280
(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 pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7855604
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328276
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41250486

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 3442704) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCCC(C(=O)OCn1nnc2ccccc2c1=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is VNCWWZRNSHFDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-31-11-10-17(25-19(27)13-6-2-3-7-14(13)20(25)28)21(29)30-12-24-18(26)15-8-4-5-9-16(15)22-23-24/h2-9,17H,10-12H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 438.47 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 3442704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).