2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one

C20H21N3O2S — CID 17404225

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3ccccc3c2=O)nc1
InChIInChI=1S/C20H21N3O2S/c1-13-9-10-17(21-11-13)23-18(25)14-7-5-6-8-15(14)22-19(23)26-12-16(24)20(2,3)4/h5-11H,12H2,1-4H3
InChIKeyZRADKYVSDAQFIL-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.80
Rot. Bonds4

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one (PubChem CID 17404225) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
PubChem CID17404225
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3ccccc3c2=O)nc1
InChIInChI=1S/C20H21N3O2S/c1-13-9-10-17(21-11-13)23-18(25)14-7-5-6-8-15(14)22-19(23)26-12-16(24)20(2,3)4/h5-11H,12H2,1-4H3
InChIKeyZRADKYVSDAQFIL-UHFFFAOYSA-N
XLogP3.80
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-hydroxyethylsulfanyl)-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 42895290
3-(5-methyl-2-pyridinyl)-2-(phenanthridin-6-ylmethylsulfanyl)quinazolin-4-one
CID 46821916
N-[(2S)-butan-2-yl]-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40583990
4-[[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 27592797
ethyl 2-(N-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]anilino)acetate
CID 55321004
N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112784018
(2R)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 40584034
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
CID 2595210
(2R)-2-(4-fluorophenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41399900
3-(5-methyl-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 95737542
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
2-[2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 22110180

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one (CID 17404225) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one is Cc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3ccccc3c2=O)nc1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
The InChIKey is ZRADKYVSDAQFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-9-10-17(21-11-13)23-18(25)14-7-5-6-8-15(14)22-19(23)26-12-16(24)20(2,3)4/h5-11H,12H2,1-4H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one has a molecular weight of 367.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one is sourced from PubChem (CID 17404225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).