3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one

C18H22N2O2S — CID 3257790

IUPAC3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one
SMILESCC(C)Cn1c(SC2CCCCC2=O)nc2ccccc2c1=O
InChIInChI=1S/C18H22N2O2S/c1-12(2)11-20-17(22)13-7-3-4-8-14(13)19-18(20)23-16-10-6-5-9-15(16)21/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3
InChIKeyILSNQVFEAYWPTL-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.66
Rot. Bonds4

About 3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one

3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one (PubChem CID 3257790) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one
PubChem CID3257790
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one
SMILESCC(C)Cn1c(SC2CCCCC2=O)nc2ccccc2c1=O
InChIInChI=1S/C18H22N2O2S/c1-12(2)11-20-17(22)13-7-3-4-8-14(13)19-18(20)23-16-10-6-5-9-15(16)21/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3
InChIKeyILSNQVFEAYWPTL-UHFFFAOYSA-N
XLogP3.66
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one
CID 43055116
3-(3-morpholin-4-ylpropyl)-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 7868937
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 11911208
3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 11911209
3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 8858191
N-cyclopentyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3620871
4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713415
3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 7222179
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2610925
6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one
CID 35499550
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]quinazolin-4-one
CID 51365371

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one (CID 3257790) is 3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one is CC(C)Cn1c(SC2CCCCC2=O)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one?
The InChIKey is ILSNQVFEAYWPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12(2)11-20-17(22)13-7-3-4-8-14(13)19-18(20)23-16-10-6-5-9-15(16)21/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one?
3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one has a molecular weight of 330.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 3257790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).