2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one

C23H19ClN2O2S — CID 51365422

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCc3ccccc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H19ClN2O2S/c1-28-18-12-10-16(11-13-18)14-26-22(27)19-7-3-5-9-21(19)25-23(26)29-15-17-6-2-4-8-20(17)24/h2-13H,14-15H2,1H3
InChIKeyCNCNSWXAKSIAHQ-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.40
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one

2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one (PubChem CID 51365422) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
PubChem CID51365422
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCc3ccccc3Cl)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H19ClN2O2S/c1-28-18-12-10-16(11-13-18)14-26-22(27)19-7-3-5-9-21(19)25-23(26)29-15-17-6-2-4-8-20(17)24/h2-13H,14-15H2,1H3
InChIKeyCNCNSWXAKSIAHQ-UHFFFAOYSA-N
XLogP5.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
2-[(2-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one
CID 936945
3-[(4-methoxyphenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31057143
3-[(4-methoxyphenyl)methyl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]quinazolin-4-one
CID 55324754
2-(2-ethoxyethylsulfanyl)-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 8634246
3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 38872873
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46531309

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one (CID 51365422) is 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one is COc1ccc(Cn2c(SCc3ccccc3Cl)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one?
The InChIKey is CNCNSWXAKSIAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-28-18-12-10-16(11-13-18)14-26-22(27)19-7-3-5-9-21(19)25-23(26)29-15-17-6-2-4-8-20(17)24/h2-13H,14-15H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one has a molecular weight of 422.94 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 51365422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).