3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one

C18H18N2O3S2 — CID 51142904

IUPAC3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(SCCS(C)(=O)=O)nc2ccccc2c1=O
InChIInChI=1S/C18H18N2O3S2/c1-13-7-3-6-10-16(13)20-17(21)14-8-4-5-9-15(14)19-18(20)24-11-12-25(2,22)23/h3-10H,11-12H2,1-2H3
InChIKeyHWPNHRBARKHJHE-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.83
Rot. Bonds5

About 3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one

3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one (PubChem CID 51142904) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one
PubChem CID51142904
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(SCCS(C)(=O)=O)nc2ccccc2c1=O
InChIInChI=1S/C18H18N2O3S2/c1-13-7-3-6-10-16(13)20-17(21)14-8-4-5-9-15(14)19-18(20)24-11-12-25(2,22)23/h3-10H,11-12H2,1-2H3
InChIKeyHWPNHRBARKHJHE-UHFFFAOYSA-N
XLogP2.83
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8873721
diethyl-[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium chloride
CID 44656000
3-(2-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]quinazolin-4-one
CID 71521988
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide
CID 56568154
[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905801
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
3-(2-fluorophenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7846354
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3917388

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one (CID 51142904) is 3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one is Cc1ccccc1-n1c(SCCS(C)(=O)=O)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one?
The InChIKey is HWPNHRBARKHJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-13-7-3-6-10-16(13)20-17(21)14-8-4-5-9-15(14)19-18(20)24-11-12-25(2,22)23/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one?
3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one has a molecular weight of 374.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 51142904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).