3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one

C23H17ClN2O3S — CID 1158649

IUPAC3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClN2O3S/c1-29-18-12-6-15(7-13-18)21(27)14-30-23-25-20-5-3-2-4-19(20)22(28)26(23)17-10-8-16(24)9-11-17/h2-13H,14H2,1H3
InChIKeyCGGDLWVOLVYHCD-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.02
Rot. Bonds6

About 3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one

3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 1158649) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID1158649
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC Name3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClN2O3S/c1-29-18-12-6-15(7-13-18)21(27)14-30-23-25-20-5-3-2-4-19(20)22(28)26(23)17-10-8-16(24)9-11-17/h2-13H,14H2,1H3
InChIKeyCGGDLWVOLVYHCD-UHFFFAOYSA-N
XLogP5.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 1158649) is 3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one is COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is CGGDLWVOLVYHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c1-29-18-12-6-15(7-13-18)21(27)14-30-23-25-20-5-3-2-4-19(20)22(28)26(23)17-10-8-16(24)9-11-17/h2-13H,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 436.92 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 1158649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).