4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate

C19H18N2O4S — CID 2097790

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O4S/c1-26-16-15(9-6-10-20-16)19(24)25-12-5-4-11-21-17(22)13-7-2-3-8-14(13)18(21)23/h2-3,6-10H,4-5,11-12H2,1H3
InChIKeyQTUOWHOWRQMROQ-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.04
Rot. Bonds7

About 4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate

4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2097790) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2097790
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O4S/c1-26-16-15(9-6-10-20-16)19(24)25-12-5-4-11-21-17(22)13-7-2-3-8-14(13)18(21)23/h2-3,6-10H,4-5,11-12H2,1H3
InChIKeyQTUOWHOWRQMROQ-UHFFFAOYSA-N
XLogP3.04
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclohexyl(ethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2384821
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
2-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-nicotinic acid
CID 644588
2-(Benzylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2338278
2-({1-[3-(Methoxycarbonyl)-4,5-dimethylthiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2939723
Ethyl 2-({2-[methyl(phenyl)amino]-2-oxoethyl}thio)nicotinate
CID 3237589
Propan-2-YL 2-({[ethyl(3-methylphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylate
CID 3520898
Ethyl 2-{[(benzylcarbamoyl)methyl]sulfanyl}pyridine-3-carboxylate
CID 3632171
Propan-2-yl 2-({2-[methyl(phenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylate
CID 5226411
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2642546
[4-(4-Fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097407

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate (CID 2097790) is 4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is QTUOWHOWRQMROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-26-16-15(9-6-10-20-16)19(24)25-12-5-4-11-21-17(22)13-7-2-3-8-14(13)18(21)23/h2-3,6-10H,4-5,11-12H2,1H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate?
4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2097790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).