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

C14H15BrN2O4S — CID 168666675

IUPACmethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C14H15BrN2O4S/c1-8(18)22-7-9-3-12(19)17(6-9)11-4-10(15)5-16-13(11)14(20)21-2/h4-5,9H,3,6-7H2,1-2H3
InChIKeyCUKRJHQIHDMLMW-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.26
Rot. Bonds4

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

methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate (PubChem CID 168666675) has the molecular formula C14H15BrN2O4S and a molecular weight of 387.26 g/mol. Its IUPAC name is methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
PubChem CID168666675
Molecular FormulaC14H15BrN2O4S
Molecular Weight387.26 g/mol
Exact Mass385.99
IUPAC Namemethyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1N1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C14H15BrN2O4S/c1-8(18)22-7-9-3-12(19)17(6-9)11-4-10(15)5-16-13(11)14(20)21-2/h4-5,9H,3,6-7H2,1-2H3
InChIKeyCUKRJHQIHDMLMW-UHFFFAOYSA-N
XLogP2.26
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.26
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

methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate
CID 168670004
methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate
CID 168708408
methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168696387
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168666730
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168666755
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
S-[[1-(4-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668471
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 168666732
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid
CID 168661089

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate?
The IUPAC name of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate (CID 168666675) is methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate?
The canonical SMILES for methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate is COC(=O)c1ncc(Br)cc1N1CC(CSC(C)=O)CC1=O.
What is the InChIKey of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate?
The InChIKey is CUKRJHQIHDMLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4S/c1-8(18)22-7-9-3-12(19)17(6-9)11-4-10(15)5-16-13(11)14(20)21-2/h4-5,9H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate?
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate has a molecular weight of 387.26 g/mol, XLogP of 2.26, 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]-5-bromopyridine-2-carboxylate is sourced from PubChem (CID 168666675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).