3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one

C22H22N2O2S — CID 8858191

IUPAC3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
SMILESCc1cccc(-n2c(S[C@H]3CCCCC3=O)nc3ccccc3c2=O)c1C
InChIInChI=1S/C22H22N2O2S/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/h3-4,7-11,20H,5-6,12-13H2,1-2H3/t20-/m0/s1
InChIKeyBVTNAKVAARTJRD-FQEVSTJZSA-N
MW378.50 g/mol
LogP4.61
Rot. Bonds3

About 3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one

3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one (PubChem CID 8858191) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
PubChem CID8858191
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
SMILESCc1cccc(-n2c(S[C@H]3CCCCC3=O)nc3ccccc3c2=O)c1C
InChIInChI=1S/C22H22N2O2S/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/h3-4,7-11,20H,5-6,12-13H2,1-2H3/t20-/m0/s1
InChIKeyBVTNAKVAARTJRD-FQEVSTJZSA-N
XLogP4.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 46683972
3-(2,3-dimethylphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 7419018
3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one
CID 3257790
3-(2-methylphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
CID 23826057
3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 7222179
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-(3-chloro-2-methylphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
CID 23936645
3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7419012
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2699823

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one (CID 8858191) is 3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one is Cc1cccc(-n2c(S[C@H]3CCCCC3=O)nc3ccccc3c2=O)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
The InChIKey is BVTNAKVAARTJRD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N2O2S/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/h3-4,7-11,20H,5-6,12-13H2,1-2H3/t20-/m0/s1.
What are the key properties of 3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one?
3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one has a molecular weight of 378.50 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 8858191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).