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

C18H16N2O2S — CID 2084795

IUPAC3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
SMILESCC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-7-9-14(10-8-12)20-17(22)15-5-3-4-6-16(15)19-18(20)23-11-13(2)21/h3-10H,11H2,1-2H3
InChIKeyIXASGQXDDHKLTR-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.38
Rot. Bonds4

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

3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one (PubChem CID 2084795) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
PubChem CID2084795
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
SMILESCC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-7-9-14(10-8-12)20-17(22)15-5-3-4-6-16(15)19-18(20)23-11-13(2)21/h3-10H,11H2,1-2H3
InChIKeyIXASGQXDDHKLTR-UHFFFAOYSA-N
XLogP3.38
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
2-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 1418230
2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491410
N-(2-acetylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2094775
N-ethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2423267
trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
CID 1283471
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 9491417
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-phenylpropyl)acetamide
CID 29142086

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one (CID 2084795) is 3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one is CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one?
The InChIKey is IXASGQXDDHKLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-7-9-14(10-8-12)20-17(22)15-5-3-4-6-16(15)19-18(20)23-11-13(2)21/h3-10H,11H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one?
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one has a molecular weight of 324.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 2084795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).