2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one

C22H22N2O2S — CID 55752396

IUPAC2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one
SMILESCc1ccc2nc(SC(C)C(=O)c3ccc4c(c3)CCC4)n(C)c(=O)c2c1
InChIInChI=1S/C22H22N2O2S/c1-13-7-10-19-18(11-13)21(26)24(3)22(23-19)27-14(2)20(25)17-9-8-15-5-4-6-16(15)12-17/h7-12,14H,4-6H2,1-3H3
InChIKeyZOSXKMMZZFGKCQ-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.09
Rot. Bonds4

About 2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one

2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one (PubChem CID 55752396) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one
PubChem CID55752396
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one
SMILESCc1ccc2nc(SC(C)C(=O)c3ccc4c(c3)CCC4)n(C)c(=O)c2c1
InChIInChI=1S/C22H22N2O2S/c1-13-7-10-19-18(11-13)21(26)24(3)22(23-19)27-14(2)20(25)17-9-8-15-5-4-6-16(15)12-17/h7-12,14H,4-6H2,1-3H3
InChIKeyZOSXKMMZZFGKCQ-UHFFFAOYSA-N
XLogP4.09
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one with MolForge

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Related Compounds

2-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856939
2-[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856940
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylpropanamide
CID 86997524
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4805143
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 18076158
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-ethoxypropyl)propanamide
CID 55752703
N-(2-chlorophenyl)-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 55752307
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7875458
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 46639134
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7817674
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 55752339
2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 4275809

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one?
The IUPAC name of 2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one (CID 55752396) is 2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one is Cc1ccc2nc(SC(C)C(=O)c3ccc4c(c3)CCC4)n(C)c(=O)c2c1.
What is the InChIKey of 2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one?
The InChIKey is ZOSXKMMZZFGKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-13-7-10-19-18(11-13)21(26)24(3)22(23-19)27-14(2)20(25)17-9-8-15-5-4-6-16(15)12-17/h7-12,14H,4-6H2,1-3H3.
What are the key properties of 2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one?
2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one has a molecular weight of 378.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 55752396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).