S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate

C14H10FN3O3S — CID 136828893

IUPACS-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate
SMILESCC(=O)SCC(=O)[C@@H](C#N)c1nc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C14H10FN3O3S/c1-7(19)22-6-12(20)10(5-16)13-17-11-3-2-8(15)4-9(11)14(21)18-13/h2-4,10H,6H2,1H3,(H,17,18,21)/t10-/m1/s1
InChIKeyRJBMFHLAKHXHEF-SNVBAGLBSA-N
MW319.32 g/mol
LogP1.52
Rot. Bonds4

About S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate

S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate (PubChem CID 136828893) has the molecular formula C14H10FN3O3S and a molecular weight of 319.32 g/mol. Its IUPAC name is S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate
PubChem CID136828893
Molecular FormulaC14H10FN3O3S
Molecular Weight319.32 g/mol
Exact Mass319.04
IUPAC NameS-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate
SMILESCC(=O)SCC(=O)[C@@H](C#N)c1nc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C14H10FN3O3S/c1-7(19)22-6-12(20)10(5-16)13-17-11-3-2-8(15)4-9(11)14(21)18-13/h2-4,10H,6H2,1H3,(H,17,18,21)/t10-/m1/s1
InChIKeyRJBMFHLAKHXHEF-SNVBAGLBSA-N
XLogP1.52
TPSA103.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate with MolForge

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Launch Full Analysis

Related Compounds

3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135498964
(2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide
CID 136718124
6-fluoro-2-phenyl-3H-quinazolin-4-one
CID 135741351
6-fluoro-2-(2-methylpropyl)-3H-quinazolin-4-one
CID 137190135
(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135777907
S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
CID 41038214
2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 137061638
(6-fluoro-4-oxo-3H-quinazolin-2-yl)methyl-(hydroxymethyl)phosphinic acid
CID 135653898
(2R)-2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-2-cyano-N-pyridin-3-ylacetamide
CID 136676876
(2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136857258
(2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 136905107
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(2-ethyl-1,3-oxazol-4-yl)-3-oxopropanenitrile
CID 136675153

Frequently Asked Questions

What is the IUPAC name of S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate?
The IUPAC name of S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate (CID 136828893) is S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate.
What is the SMILES notation for S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate?
The canonical SMILES for S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate is CC(=O)SCC(=O)[C@@H](C#N)c1nc2ccc(F)cc2c(=O)[nH]1.
What is the InChIKey of S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate?
The InChIKey is RJBMFHLAKHXHEF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H10FN3O3S/c1-7(19)22-6-12(20)10(5-16)13-17-11-3-2-8(15)4-9(11)14(21)18-13/h2-4,10H,6H2,1H3,(H,17,18,21)/t10-/m1/s1.
What are the key properties of S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate?
S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate has a molecular weight of 319.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate is sourced from PubChem (CID 136828893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).