3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one

C22H23N3O2S — CID 46683972

IUPAC3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
SMILESCc1cccc(-n2c(SC3CCCCNC3=O)nc3ccccc3c2=O)c1C
InChIInChI=1S/C22H23N3O2S/c1-14-8-7-11-18(15(14)2)25-21(27)16-9-3-4-10-17(16)24-22(25)28-19-12-5-6-13-23-20(19)26/h3-4,7-11,19H,5-6,12-13H2,1-2H3,(H,23,26)
InChIKeySIFLDYCFDMLVHB-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.76
Rot. Bonds3

About 3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one

3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one (PubChem CID 46683972) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
PubChem CID46683972
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
SMILESCc1cccc(-n2c(SC3CCCCNC3=O)nc3ccccc3c2=O)c1C
InChIInChI=1S/C22H23N3O2S/c1-14-8-7-11-18(15(14)2)25-21(27)16-9-3-4-10-17(16)24-22(25)28-19-12-5-6-13-23-20(19)26/h3-4,7-11,19H,5-6,12-13H2,1-2H3,(H,23,26)
InChIKeySIFLDYCFDMLVHB-UHFFFAOYSA-N
XLogP3.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 8858191
3-cyclopentyl-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one
CID 42930272
3-(2,3-dimethylphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 7419018
3-(2-methylphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
CID 23826057
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
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2699823
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7419012
2-cyclopentylsulfanyl-3-(2,3-dimethylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 16816757
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]azepan-2-one
CID 18133551
3-(3-chloro-2-methylphenyl)-2-(cyclohexylmethylsulfanyl)quinazolin-4-one
CID 7853586

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one (CID 46683972) is 3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one is Cc1cccc(-n2c(SC3CCCCNC3=O)nc3ccccc3c2=O)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one?
The InChIKey is SIFLDYCFDMLVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14-8-7-11-18(15(14)2)25-21(27)16-9-3-4-10-17(16)24-22(25)28-19-12-5-6-13-23-20(19)26/h3-4,7-11,19H,5-6,12-13H2,1-2H3,(H,23,26).
What are the key properties of 3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one?
3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one has a molecular weight of 393.51 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-2-(2-oxoazepan-3-yl)sulfanylquinazolin-4-one is sourced from PubChem (CID 46683972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).