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

C21H14N2O4S — CID 18080353

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C21H14N2O4S/c24-19-15-9-4-5-10-16(15)20(25)23(19)13-27-21(26)17-11-6-12-22-18(17)28-14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyRHDFCDDFVSTOTB-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.64
Rot. Bonds5

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

(1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 18080353) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID18080353
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C21H14N2O4S/c24-19-15-9-4-5-10-16(15)20(25)23(19)13-27-21(26)17-11-6-12-22-18(17)28-14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyRHDFCDDFVSTOTB-UHFFFAOYSA-N
XLogP3.64
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.64
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

2-{[2,5-Dioxo-1-(1-phenylethyl)-3-pyrrolidinyl]thio}nicotinic acid
CID 2976313
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589418
(1,3-Dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate
CID 9106946
2-((1-Benzyl-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 2879387
2-((2,5-Dioxo-1-phenethylpyrrolidin-3-yl)thio)nicotinic acid
CID 2971670
Benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589417
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
CID 57399709
(1,3-Dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
2-({1-[3-(Methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2938096
1-{2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]ethyl}-3-(ethoxycarbonyl)pyridinium
CID 853068
4-(1,3-Dioxoisoindolin-2-yl)butyl 2-(methylthio)nicotinate
CID 2097790
2-((1-(4-(Methoxycarbonyl)phenyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 3149580

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate (CID 18080353) is (1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1cccnc1Sc1ccccc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is RHDFCDDFVSTOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S/c24-19-15-9-4-5-10-16(15)20(25)23(19)13-27-21(26)17-11-6-12-22-18(17)28-14-7-2-1-3-8-14/h1-12H,13H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 18080353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).