2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one

C21H22N2O2S — CID 7503627

IUPAC2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
SMILESCC(=O)CCSc1nc2ccccc2c(=O)n1-c1ccccc1C(C)C
InChIInChI=1S/C21H22N2O2S/c1-14(2)16-8-5-7-11-19(16)23-20(25)17-9-4-6-10-18(17)22-21(23)26-13-12-15(3)24/h4-11,14H,12-13H2,1-3H3
InChIKeyYKZMLPDVCLKSIY-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.58
Rot. Bonds6

About 2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one

2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 7503627) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
PubChem CID7503627
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
SMILESCC(=O)CCSc1nc2ccccc2c(=O)n1-c1ccccc1C(C)C
InChIInChI=1S/C21H22N2O2S/c1-14(2)16-8-5-7-11-19(16)23-20(25)17-9-4-6-10-18(17)22-21(23)26-13-12-15(3)24/h4-11,14H,12-13H2,1-3H3
InChIKeyYKZMLPDVCLKSIY-UHFFFAOYSA-N
XLogP4.58
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 2600171
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3908699
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 23960255
tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate
CID 7840085
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46690378
N-[(2R)-1-methoxypropan-2-yl]-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 7840089
N-(2-methoxyethyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2563558
N-[(1R)-1-cyclopropylethyl]-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 8578255
(2S)-N-carbamoyl-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 2638425
N-(4-acetamidophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 16533624
(2S)-N-(ethylcarbamoyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 2638428
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 23741013

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one?
The IUPAC name of 2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one (CID 7503627) is 2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one?
The canonical SMILES for 2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one is CC(=O)CCSc1nc2ccccc2c(=O)n1-c1ccccc1C(C)C.
What is the InChIKey of 2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one?
The InChIKey is YKZMLPDVCLKSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-14(2)16-8-5-7-11-19(16)23-20(25)17-9-4-6-10-18(17)22-21(23)26-13-12-15(3)24/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one?
2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 366.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 7503627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).