3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one

C24H19ClN2O4S — CID 2725505

IUPAC3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one
SMILESCOc1cc(-n2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)c(OC)cc1Cl
InChIInChI=1S/C24H19ClN2O4S/c1-30-21-13-19(22(31-2)12-17(21)25)27-23(29)16-10-6-7-11-18(16)26-24(27)32-14-20(28)15-8-4-3-5-9-15/h3-13H,14H2,1-2H3
InChIKeyBGFOLVNLIUQZBD-UHFFFAOYSA-N
MW466.95 g/mol
LogP5.03
Rot. Bonds7

About 3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one

3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one (PubChem CID 2725505) has the molecular formula C24H19ClN2O4S and a molecular weight of 466.95 g/mol. Its IUPAC name is 3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one
PubChem CID2725505
Molecular FormulaC24H19ClN2O4S
Molecular Weight466.95 g/mol
Exact Mass466.08
IUPAC Name3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one
SMILESCOc1cc(-n2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)c(OC)cc1Cl
InChIInChI=1S/C24H19ClN2O4S/c1-30-21-13-19(22(31-2)12-17(21)25)27-23(29)16-10-6-7-11-18(16)26-24(27)32-14-20(28)15-8-4-3-5-9-15/h3-13H,14H2,1-2H3
InChIKeyBGFOLVNLIUQZBD-UHFFFAOYSA-N
XLogP5.03
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.95
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16503592
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 4782023
3-(4-chloro-2-methoxy-5-methylphenyl)-2-methylsulfanylquinazolin-4-one
CID 2595488
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42966163
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 41449301
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetonitrile
CID 2680866
3-(2,5-dimethoxyphenyl)-2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2559699
2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2680991
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667
(2R)-2-[[2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylbutanoic acid
CID 2568266
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16503573

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one?
The IUPAC name of 3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one (CID 2725505) is 3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one is COc1cc(-n2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)c(OC)cc1Cl.
What is the InChIKey of 3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one?
The InChIKey is BGFOLVNLIUQZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O4S/c1-30-21-13-19(22(31-2)12-17(21)25)27-23(29)16-10-6-7-11-18(16)26-24(27)32-14-20(28)15-8-4-3-5-9-15/h3-13H,14H2,1-2H3.
What are the key properties of 3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one?
3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one has a molecular weight of 466.95 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one is sourced from PubChem (CID 2725505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).