2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate

C19H17NO5S — CID 2681863

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO5S/c1-24-16-11-12(26-2)7-8-15(16)19(23)25-10-9-20-17(21)13-5-3-4-6-14(13)18(20)22/h3-8,11H,9-10H2,1-2H3
InChIKeyHLYWMCCQZISOEH-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.87
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2681863) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2681863
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO5S/c1-24-16-11-12(26-2)7-8-15(16)19(23)25-10-9-20-17(21)13-5-3-4-6-14(13)18(20)22/h3-8,11H,9-10H2,1-2H3
InChIKeyHLYWMCCQZISOEH-UHFFFAOYSA-N
XLogP2.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
CID 16523429
2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate
CID 9114936
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenoxybenzoate
CID 5145140
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194690
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
(4-phenylphenyl) 2-methoxy-4-methylsulfanylbenzoate
CID 7926510
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate (CID 2681863) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is HLYWMCCQZISOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-24-16-11-12(26-2)7-8-15(16)19(23)25-10-9-20-17(21)13-5-3-4-6-14(13)18(20)22/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 371.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2681863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).