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

C14H15ClN2O4S — CID 168666722

IUPACmethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cl)c1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C14H15ClN2O4S/c1-8(18)22-7-9-5-11(19)17(6-9)12-10(14(20)21-2)3-4-16-13(12)15/h3-4,9H,5-7H2,1-2H3
InChIKeyDILIQSKEMAWOAG-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.15
Rot. Bonds4

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

methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate (PubChem CID 168666722) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate
PubChem CID168666722
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Namemethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cl)c1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C14H15ClN2O4S/c1-8(18)22-7-9-5-11(19)17(6-9)12-10(14(20)21-2)3-4-16-13(12)15/h3-4,9H,5-7H2,1-2H3
InChIKeyDILIQSKEMAWOAG-UHFFFAOYSA-N
XLogP2.15
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 168666732
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 168667919
S-[[1-(4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667379
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168666730
S-[[1-(6-chloro-5-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667336
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 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168666755

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate?
The IUPAC name of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate (CID 168666722) is methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate?
The canonical SMILES for methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate is COC(=O)c1ccnc(Cl)c1N1CC(CSC(C)=O)CC1=O.
What is the InChIKey of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate?
The InChIKey is DILIQSKEMAWOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-8(18)22-7-9-5-11(19)17(6-9)12-10(14(20)21-2)3-4-16-13(12)15/h3-4,9H,5-7H2,1-2H3.
What are the key properties of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate?
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate has a molecular weight of 342.80 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate is sourced from PubChem (CID 168666722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).