S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C16H15BrN2O2S — CID 168668048

IUPACS-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Br)c3ccncc23)C1
InChIInChI=1S/C16H15BrN2O2S/c1-10(20)22-9-11-6-16(21)19(8-11)15-3-2-14(17)12-4-5-18-7-13(12)15/h2-5,7,11H,6,8-9H2,1H3
InChIKeyLXINAZJDSXJRHN-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.63
Rot. Bonds3

About S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668048) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668048
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC NameS-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Br)c3ccncc23)C1
InChIInChI=1S/C16H15BrN2O2S/c1-10(20)22-9-11-6-16(21)19(8-11)15-3-2-14(17)12-4-5-18-7-13(12)15/h2-5,7,11H,6,8-9H2,1H3
InChIKeyLXINAZJDSXJRHN-UHFFFAOYSA-N
XLogP3.63
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate with MolForge

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Related Compounds

S-[[1-(4-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668471
S-[[1-(5-bromo-4-chloro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668911
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168668287
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
S-[[1-(5-bromo-4-oxo-1H-pyridin-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668914
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692

Frequently Asked Questions

What is the IUPAC name of S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668048) is S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc(Br)c3ccncc23)C1.
What is the InChIKey of S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is LXINAZJDSXJRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-10(20)22-9-11-6-16(21)19(8-11)15-3-2-14(17)12-4-5-18-7-13(12)15/h2-5,7,11H,6,8-9H2,1H3.
What are the key properties of S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 379.28 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).