[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate

C19H18N2O3S — CID 135782870

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18N2O3S/c1-12(17-20-16-11-7-6-10-15(16)18(22)21-17)24-19(23)13(2)25-14-8-4-3-5-9-14/h3-13H,1-2H3,(H,20,21,22)/t12-,13-/m0/s1
InChIKeyTXDMPYUMBODDHB-STQMWFEESA-N
MW354.43 g/mol
LogP3.71
Rot. Bonds5

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 135782870) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID135782870
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18N2O3S/c1-12(17-20-16-11-7-6-10-15(16)18(22)21-17)24-19(23)13(2)25-14-8-4-3-5-9-14/h3-13H,1-2H3,(H,20,21,22)/t12-,13-/m0/s1
InChIKeyTXDMPYUMBODDHB-STQMWFEESA-N
XLogP3.71
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 135782869
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 135820793
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
CID 135831951
1-(4-oxo-3H-quinazolin-2-yl)ethyl quinoline-2-carboxylate
CID 135881200
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 135582910

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate (CID 135782870) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is TXDMPYUMBODDHB-STQMWFEESA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-12(17-20-16-11-7-6-10-15(16)18(22)21-17)24-19(23)13(2)25-14-8-4-3-5-9-14/h3-13H,1-2H3,(H,20,21,22)/t12-,13-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 354.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 135782870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).