2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one

C22H24N2O3S — CID 2595210

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccccc1-n1c(SCC(=O)C(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C22H24N2O3S/c1-5-27-18-13-9-8-12-17(18)24-20(26)15-10-6-7-11-16(15)23-21(24)28-14-19(25)22(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyHFKPEDVDTDJZGP-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.49
Rot. Bonds6

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one (PubChem CID 2595210) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
PubChem CID2595210
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccccc1-n1c(SCC(=O)C(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C22H24N2O3S/c1-5-27-18-13-9-8-12-17(18)24-20(26)15-10-6-7-11-16(15)23-21(24)28-14-19(25)22(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyHFKPEDVDTDJZGP-UHFFFAOYSA-N
XLogP4.49
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 2486709
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
methyl 4-[[2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1155436
N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2567370
4-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 9329481
4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 9329493
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 17404225
N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 25481798
tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate
CID 7840085
ethyl N-[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7456479
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 38869162
methyl 2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1432217

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one (CID 2595210) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one is CCOc1ccccc1-n1c(SCC(=O)C(C)(C)C)nc2ccccc2c1=O.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one?
The InChIKey is HFKPEDVDTDJZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-5-27-18-13-9-8-12-17(18)24-20(26)15-10-6-7-11-16(15)23-21(24)28-14-19(25)22(2,3)4/h6-13H,5,14H2,1-4H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.49, 6 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-(2-ethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 2595210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).