2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one

C18H15ClN2OS — CID 8871503

IUPAC2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
SMILESC=C(Cl)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C18H15ClN2OS/c1-12-7-9-14(10-8-12)21-17(22)15-5-3-4-6-16(15)20-18(21)23-11-13(2)19/h3-10H,2,11H2,1H3
InChIKeyFLWGAPPXWIWHMD-UHFFFAOYSA-N
MW342.85 g/mol
LogP4.54
Rot. Bonds4

About 2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one

2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one (PubChem CID 8871503) has the molecular formula C18H15ClN2OS and a molecular weight of 342.85 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
PubChem CID8871503
Molecular FormulaC18H15ClN2OS
Molecular Weight342.85 g/mol
Exact Mass342.06
IUPAC Name2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
SMILESC=C(Cl)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C18H15ClN2OS/c1-12-7-9-14(10-8-12)21-17(22)15-5-3-4-6-16(15)20-18(21)23-11-13(2)19/h3-10H,2,11H2,1H3
InChIKeyFLWGAPPXWIWHMD-UHFFFAOYSA-N
XLogP4.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 1418230
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
CID 1283471
2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491410
N-ethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2423267
N-(4-methylcyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8871437
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
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 135666950

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one (CID 8871503) is 2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one is C=C(Cl)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one?
The InChIKey is FLWGAPPXWIWHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2OS/c1-12-7-9-14(10-8-12)21-17(22)15-5-3-4-6-16(15)20-18(21)23-11-13(2)19/h3-10H,2,11H2,1H3.
What are the key properties of 2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one?
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one has a molecular weight of 342.85 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 8871503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).