3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one

C21H20N4OS — CID 55488213

IUPAC3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3nccn3C)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C21H20N4OS/c1-14-8-9-16(12-15(14)2)25-20(26)17-6-4-5-7-18(17)23-21(25)27-13-19-22-10-11-24(19)3/h4-12H,13H2,1-3H3
InChIKeyFTAATDHQHJLLDI-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.03
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one

3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 55488213) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID55488213
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3nccn3C)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C21H20N4OS/c1-14-8-9-16(12-15(14)2)25-20(26)17-6-4-5-7-18(17)23-21(25)27-13-19-22-10-11-24(19)3/h4-12H,13H2,1-3H3
InChIKeyFTAATDHQHJLLDI-UHFFFAOYSA-N
XLogP4.03
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-1,3-oxazolidin-2-one
CID 36515010
3-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 46602148
N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 16531890
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2693493
2-[(4-methyl-2-pyridinyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 14575169
2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-3-(3-chlorophenyl)quinazolin-4-one
CID 27805926
3-(3,4-dimethylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]quinazolin-4-one
CID 4848338
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2693503
3-(3-fluoro-4-methylphenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27927500

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one (CID 55488213) is 3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one is Cc1ccc(-n2c(SCc3nccn3C)nc3ccccc3c2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is FTAATDHQHJLLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-14-8-9-16(12-15(14)2)25-20(26)17-6-4-5-7-18(17)23-21(25)27-13-19-22-10-11-24(19)3/h4-12H,13H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one?
3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 376.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-[(1-methylimidazol-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 55488213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).