2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C18H16N2O4S — CID 2971670

IUPAC2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C18H16N2O4S/c21-15-11-14(25-16-13(18(23)24)7-4-9-19-16)17(22)20(15)10-8-12-5-2-1-3-6-12/h1-7,9,14H,8,10-11H2,(H,23,24)
InChIKeyDPGGPOUPXYXYCW-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.24
Rot. Bonds6

About 2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2971670) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2971670
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C18H16N2O4S/c21-15-11-14(25-16-13(18(23)24)7-4-9-19-16)17(22)20(15)10-8-12-5-2-1-3-6-12/h1-7,9,14H,8,10-11H2,(H,23,24)
InChIKeyDPGGPOUPXYXYCW-UHFFFAOYSA-N
XLogP2.24
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Propylthio)nicotinic acid
CID 2774526
2-(Pentylthio)nicotinic acid
CID 2774528
2-{[(3-Bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
CID 4249714
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(2,5-Dioxo-pyrrolidin-3-ylsulfanyl)-nicotinic acid
CID 3155078
2-((Carboxymethyl)sulfanyl)pyridine-3-carboxylic acid
CID 736251
2-((3,4-Dimethylphenyl)sulfanyl)pyridine-3-carboxylic acid
CID 2454959
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
2-(Allylthio)nicotinic acid
CID 1810568
2-(Ethylthio)nicotinic acid
CID 591734
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
Methyl 6-(benzylsulfanyl)nicotinate
CID 902001

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2971670) is 2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1SC1CC(=O)N(CCc2ccccc2)C1=O.
What is the InChIKey of 2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is DPGGPOUPXYXYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-15-11-14(25-16-13(18(23)24)7-4-9-19-16)17(22)20(15)10-8-12-5-2-1-3-6-12/h1-7,9,14H,8,10-11H2,(H,23,24).
What are the key properties of 2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2971670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).