methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate

C13H14IN3O4S — CID 168666730

IUPACmethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(I)cnc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C13H14IN3O4S/c1-7(18)22-6-8-3-10(19)17(5-8)12-11(13(20)21-2)16-9(14)4-15-12/h4,8H,3,5-6H2,1-2H3
InChIKeyVWUHDRBUWBPEDG-UHFFFAOYSA-N
MW435.24 g/mol
LogP1.50
Rot. Bonds4

About methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate

methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate (PubChem CID 168666730) has the molecular formula C13H14IN3O4S and a molecular weight of 435.24 g/mol. Its IUPAC name is methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
PubChem CID168666730
Molecular FormulaC13H14IN3O4S
Molecular Weight435.24 g/mol
Exact Mass434.97
IUPAC Namemethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(I)cnc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C13H14IN3O4S/c1-7(18)22-6-8-3-10(19)17(5-8)12-11(13(20)21-2)16-9(14)4-15-12/h4,8H,3,5-6H2,1-2H3
InChIKeyVWUHDRBUWBPEDG-UHFFFAOYSA-N
XLogP1.50
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168656329
1-(5-iodo-3-methoxycarbonylpyrazin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690785
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 168666732
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
CID 168666675
methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168666755
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-chloropyridine-4-carboxylate
CID 168666722
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667212

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
The IUPAC name of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate (CID 168666730) is methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate is COC(=O)c1nc(I)cnc1N1CC(CSC(C)=O)CC1=O.
What is the InChIKey of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
The InChIKey is VWUHDRBUWBPEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O4S/c1-7(18)22-6-8-3-10(19)17(5-8)12-11(13(20)21-2)16-9(14)4-15-12/h4,8H,3,5-6H2,1-2H3.
What are the key properties of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate has a molecular weight of 435.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate is sourced from PubChem (CID 168666730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).