2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one

C23H19ClN2O3S — CID 51365494

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(OC)c(-n2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H19ClN2O3S/c1-28-17-10-11-21(29-2)20(13-17)26-22(27)18-8-3-4-9-19(18)25-23(26)30-14-15-6-5-7-16(24)12-15/h3-13H,14H2,1-2H3
InChIKeyOFXFSRCESVGJCJ-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.35
Rot. Bonds6

About 2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one

2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one (PubChem CID 51365494) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one
PubChem CID51365494
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(OC)c(-n2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H19ClN2O3S/c1-28-17-10-11-21(29-2)20(13-17)26-22(27)18-8-3-4-9-19(18)25-23(26)30-14-15-6-5-7-16(24)12-15/h3-13H,14H2,1-2H3
InChIKeyOFXFSRCESVGJCJ-UHFFFAOYSA-N
XLogP5.35
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365479
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
methyl 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 4826303
3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 51365500
3-(2,5-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365481
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
3-(2,5-dimethoxyphenyl)-2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2559699
2-[(3-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]quinazolin-4-one
CID 51365553
2-[(2,5-difluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 51365793
3-(5-chloro-2-methylphenyl)-2-[(2-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 42805887
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533049

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one (CID 51365494) is 2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one is COc1ccc(OC)c(-n2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one?
The InChIKey is OFXFSRCESVGJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-28-17-10-11-21(29-2)20(13-17)26-22(27)18-8-3-4-9-19(18)25-23(26)30-14-15-6-5-7-16(24)12-15/h3-13H,14H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one has a molecular weight of 438.94 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 51365494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).