2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate

C22H16N2O4S — CID 16515071

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C22H16N2O4S/c25-20-16-9-4-5-10-17(16)21(26)24(20)13-14-28-22(27)18-11-6-12-23-19(18)29-15-7-2-1-3-8-15/h1-12H,13-14H2
InChIKeyPHLBVBCVPRGKFB-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.69
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 16515071) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID16515071
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C22H16N2O4S/c25-20-16-9-4-5-10-17(16)21(26)24(20)13-14-28-22(27)18-11-6-12-23-19(18)29-15-7-2-1-3-8-15/h1-12H,13-14H2
InChIKeyPHLBVBCVPRGKFB-UHFFFAOYSA-N
XLogP3.69
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate (CID 16515071) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccnc1Sc1ccccc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is PHLBVBCVPRGKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c25-20-16-9-4-5-10-17(16)21(26)24(20)13-14-28-22(27)18-11-6-12-23-19(18)29-15-7-2-1-3-8-15/h1-12H,13-14H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 404.45 g/mol, XLogP of 3.69, 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-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 16515071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).