3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one

C22H28N2O2S — CID 11911209

IUPAC3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
SMILESC[C@@H]1[C@H](C)CCC[C@H]1n1c(S[C@@H]2CCCCC2=O)nc2ccccc2c1=O
InChIInChI=1S/C22H28N2O2S/c1-14-8-7-11-18(15(14)2)24-21(26)16-9-3-4-10-17(16)23-22(24)27-20-13-6-5-12-19(20)25/h3-4,9-10,14-15,18,20H,5-8,11-13H2,1-2H3/t14-,15-,18-,20-/m1/s1
InChIKeyKSRDHALEIZAHIY-YZDADXEPSA-N
MW384.55 g/mol
LogP5.00
Rot. Bonds3

About 3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one

3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one (PubChem CID 11911209) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
PubChem CID11911209
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
SMILESC[C@@H]1[C@H](C)CCC[C@H]1n1c(S[C@@H]2CCCCC2=O)nc2ccccc2c1=O
InChIInChI=1S/C22H28N2O2S/c1-14-8-7-11-18(15(14)2)24-21(26)16-9-3-4-10-17(16)23-22(24)27-20-13-6-5-12-19(20)25/h3-4,9-10,14-15,18,20H,5-8,11-13H2,1-2H3/t14-,15-,18-,20-/m1/s1
InChIKeyKSRDHALEIZAHIY-YZDADXEPSA-N
XLogP5.00
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 11911208
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 11911194
3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one
CID 3257790
(2S)-2-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11911181
2-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 11911140
4-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911143
4-[3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylbutanenitrile
CID 11911144
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189
3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 8858191
N-[2-[3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylethyl]acetamide
CID 11924320
3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 11911163
3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 11935089

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one (CID 11911209) is 3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one is C[C@@H]1[C@H](C)CCC[C@H]1n1c(S[C@@H]2CCCCC2=O)nc2ccccc2c1=O.
What is the InChIKey of 3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
The InChIKey is KSRDHALEIZAHIY-YZDADXEPSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-14-8-7-11-18(15(14)2)24-21(26)16-9-3-4-10-17(16)23-22(24)27-20-13-6-5-12-19(20)25/h3-4,9-10,14-15,18,20H,5-8,11-13H2,1-2H3/t14-,15-,18-,20-/m1/s1.
What are the key properties of 3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one has a molecular weight of 384.55 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 11911209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).