methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate

C14H16N2O4S — CID 168666755

IUPACmethyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(N2CC(CSC(C)=O)CC2=O)c1
InChIInChI=1S/C14H16N2O4S/c1-9(17)21-8-10-3-13(18)16(7-10)12-4-11(5-15-6-12)14(19)20-2/h4-6,10H,3,7-8H2,1-2H3
InChIKeyZEGXZEFBKGEZLT-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.50
Rot. Bonds4

About methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate

methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 168666755) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID168666755
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(N2CC(CSC(C)=O)CC2=O)c1
InChIInChI=1S/C14H16N2O4S/c1-9(17)21-8-10-3-13(18)16(7-10)12-4-11(5-15-6-12)14(19)20-2/h4-6,10H,3,7-8H2,1-2H3
InChIKeyZEGXZEFBKGEZLT-UHFFFAOYSA-N
XLogP1.50
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168668682
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
CID 168666675
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168666730
propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666331
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 168666732

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate (CID 168666755) is methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cncc(N2CC(CSC(C)=O)CC2=O)c1.
What is the InChIKey of methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is ZEGXZEFBKGEZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9(17)21-8-10-3-13(18)16(7-10)12-4-11(5-15-6-12)14(19)20-2/h4-6,10H,3,7-8H2,1-2H3.
What are the key properties of methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate?
methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 168666755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).