3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one

C20H19ClN2O2S — CID 2624377

IUPAC3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCC[C@H](C)n1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H19ClN2O2S/c1-3-13(2)23-19(25)16-6-4-5-7-17(16)22-20(23)26-12-18(24)14-8-10-15(21)11-9-14/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyIGYDAYQBFZWUCT-ZDUSSCGKSA-N
MW386.90 g/mol
LogP5.00
Rot. Bonds6

About 3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one

3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 2624377) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID2624377
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCC[C@H](C)n1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIInChI=1S/C20H19ClN2O2S/c1-3-13(2)23-19(25)16-6-4-5-7-17(16)22-20(23)26-12-18(24)14-8-10-15(21)11-9-14/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyIGYDAYQBFZWUCT-ZDUSSCGKSA-N
XLogP5.00
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
3-[(2S)-butan-2-yl]-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2529545
3-[(2S)-butan-2-yl]-2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7428188
3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3620625
2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 110278251
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2627146
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 2624377) is 3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one is CC[C@H](C)n1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O.
What is the InChIKey of 3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is IGYDAYQBFZWUCT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-3-13(2)23-19(25)16-6-4-5-7-17(16)22-20(23)26-12-18(24)14-8-10-15(21)11-9-14/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 386.90 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2624377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).