3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one

C21H19Cl2N3O2S — CID 42736170

IUPAC3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1
InChIInChI=1S/C21H19Cl2N3O2S/c1-13(19(27)25-10-4-5-11-25)29-21-24-18-7-3-2-6-15(18)20(28)26(21)14-8-9-16(22)17(23)12-14/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyVIUJLSOOXPZBGL-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.80
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one

3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one (PubChem CID 42736170) has the molecular formula C21H19Cl2N3O2S and a molecular weight of 448.38 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
PubChem CID42736170
Molecular FormulaC21H19Cl2N3O2S
Molecular Weight448.38 g/mol
Exact Mass447.06
IUPAC Name3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1
InChIInChI=1S/C21H19Cl2N3O2S/c1-13(19(27)25-10-4-5-11-25)29-21-24-18-7-3-2-6-15(18)20(28)26(21)14-8-9-16(22)17(23)12-14/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyVIUJLSOOXPZBGL-UHFFFAOYSA-N
XLogP4.80
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7845428
3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one
CID 42736372
3-(3-methoxyphenyl)-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7440062
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 42889015
(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2615391
3-(4-fluorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 42736119
3-(3,5-dimethylphenyl)-2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylquinazolin-4-one
CID 46618478
3-(4-fluorophenyl)-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42736122
3-(3-chloro-2-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16532675
3-(3,5-dimethylphenyl)-2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 24576532
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide
CID 23820523

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one (CID 42736170) is 3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one is CC(Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one?
The InChIKey is VIUJLSOOXPZBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S/c1-13(19(27)25-10-4-5-11-25)29-21-24-18-7-3-2-6-15(18)20(28)26(21)14-8-9-16(22)17(23)12-14/h2-3,6-9,12-13H,4-5,10-11H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one?
3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one has a molecular weight of 448.38 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one is sourced from PubChem (CID 42736170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).