S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H11BrClN3O2S — CID 168707005

IUPACS-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(Cl)nc3ccc(Br)cc23)C1
InChIInChI=1S/C14H11BrClN3O2S/c1-7(20)22-9-5-12(21)19(6-9)13-10-4-8(15)2-3-11(10)17-14(16)18-13/h2-4,9H,5-6H2,1H3
InChIKeyOHCJUIYDUPHYJL-UHFFFAOYSA-N
MW400.69 g/mol
LogP3.43
Rot. Bonds2

About S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707005) has the molecular formula C14H11BrClN3O2S and a molecular weight of 400.69 g/mol. Its IUPAC name is S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707005
Molecular FormulaC14H11BrClN3O2S
Molecular Weight400.69 g/mol
Exact Mass398.94
IUPAC NameS-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(Cl)nc3ccc(Br)cc23)C1
InChIInChI=1S/C14H11BrClN3O2S/c1-7(20)22-9-5-12(21)19(6-9)13-10-4-8(15)2-3-11(10)17-14(16)18-13/h2-4,9H,5-6H2,1H3
InChIKeyOHCJUIYDUPHYJL-UHFFFAOYSA-N
XLogP3.43
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.69
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707005) is S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nc(Cl)nc3ccc(Br)cc23)C1.
What is the InChIKey of S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is OHCJUIYDUPHYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3O2S/c1-7(20)22-9-5-12(21)19(6-9)13-10-4-8(15)2-3-11(10)17-14(16)18-13/h2-4,9H,5-6H2,1H3.
What are the key properties of S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 400.69 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).