2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate

C16H17N2O4S- — CID 3387192

IUPAC2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
SMILESO=C([O-])c1cccnc1SC1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C16H18N2O4S/c19-13-9-12(15(20)18(13)10-5-2-1-3-6-10)23-14-11(16(21)22)7-4-8-17-14/h4,7-8,10,12H,1-3,5-6,9H2,(H,21,22)/p-1
InChIKeyJMXYACYSUYKSNR-UHFFFAOYSA-M
MW333.39 g/mol
LogP1.00
Rot. Bonds4

About 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate

2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate (PubChem CID 3387192) has the molecular formula C16H17N2O4S- and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
PubChem CID3387192
Molecular FormulaC16H17N2O4S-
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
SMILESO=C([O-])c1cccnc1SC1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C16H18N2O4S/c19-13-9-12(15(20)18(13)10-5-2-1-3-6-10)23-14-11(16(21)22)7-4-8-17-14/h4,7-8,10,12H,1-3,5-6,9H2,(H,21,22)/p-1
InChIKeyJMXYACYSUYKSNR-UHFFFAOYSA-M
XLogP1.00
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.00
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-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 2242167
2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 5054250
2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 6958772
2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 7902598
2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 3502219
2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 7112155
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7060641
2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
CID 5074619
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2403044
2-[(3R)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 27762751
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242193

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate (CID 3387192) is 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate is O=C([O-])c1cccnc1SC1CC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
The InChIKey is JMXYACYSUYKSNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N2O4S/c19-13-9-12(15(20)18(13)10-5-2-1-3-6-10)23-14-11(16(21)22)7-4-8-17-14/h4,7-8,10,12H,1-3,5-6,9H2,(H,21,22)/p-1.
What are the key properties of 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate?
2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3387192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).