methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate

C14H14BrNO4S — CID 168705088

IUPACmethyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate
SMILESCOC(=O)c1cc(N2CC(SC(C)=O)CC2=O)ccc1Br
InChIInChI=1S/C14H14BrNO4S/c1-8(17)21-10-6-13(18)16(7-10)9-3-4-12(15)11(5-9)14(19)20-2/h3-5,10H,6-7H2,1-2H3
InChIKeyAXVDTECNJOMSJK-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.62
Rot. Bonds3

About methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate

methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate (PubChem CID 168705088) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate.

Molecular Properties

Compound Namemethyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate
PubChem CID168705088
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Namemethyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate
SMILESCOC(=O)c1cc(N2CC(SC(C)=O)CC2=O)ccc1Br
InChIInChI=1S/C14H14BrNO4S/c1-8(17)21-10-6-13(18)16(7-10)9-3-4-12(15)11(5-9)14(19)20-2/h3-5,10H,6-7H2,1-2H3
InChIKeyAXVDTECNJOMSJK-UHFFFAOYSA-N
XLogP2.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168705090
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
methyl 4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-chlorobenzoate
CID 168705119
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706605
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
methyl 6-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyridazine-3-carboxylate
CID 168705111
S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704795
methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168705124

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate?
The IUPAC name of methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate (CID 168705088) is methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate.
What is the SMILES notation for methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate?
The canonical SMILES for methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate is COC(=O)c1cc(N2CC(SC(C)=O)CC2=O)ccc1Br.
What is the InChIKey of methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate?
The InChIKey is AXVDTECNJOMSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c1-8(17)21-10-6-13(18)16(7-10)9-3-4-12(15)11(5-9)14(19)20-2/h3-5,10H,6-7H2,1-2H3.
What are the key properties of methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate?
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate has a molecular weight of 372.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate is sourced from PubChem (CID 168705088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).