3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one

C23H23Cl2N3O2S — CID 42736372

IUPAC3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one
SMILESCCC(Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)C(=O)N1CCCCC1
InChIInChI=1S/C23H23Cl2N3O2S/c1-2-20(22(30)27-12-6-3-7-13-27)31-23-26-19-9-5-4-8-16(19)21(29)28(23)15-10-11-17(24)18(25)14-15/h4-5,8-11,14,20H,2-3,6-7,12-13H2,1H3
InChIKeyUEEXIZKWGUOOMJ-UHFFFAOYSA-N
MW476.43 g/mol
LogP5.58
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one

3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one (PubChem CID 42736372) has the molecular formula C23H23Cl2N3O2S and a molecular weight of 476.43 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one
PubChem CID42736372
Molecular FormulaC23H23Cl2N3O2S
Molecular Weight476.43 g/mol
Exact Mass475.09
IUPAC Name3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one
SMILESCCC(Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)C(=O)N1CCCCC1
InChIInChI=1S/C23H23Cl2N3O2S/c1-2-20(22(30)27-12-6-3-7-13-27)31-23-26-19-9-5-4-8-16(19)21(29)28(23)15-10-11-17(24)18(25)14-15/h4-5,8-11,14,20H,2-3,6-7,12-13H2,1H3
InChIKeyUEEXIZKWGUOOMJ-UHFFFAOYSA-N
XLogP5.58
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
CID 42736170
1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide
CID 42736239
N-(3,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23801475
3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7845428
(2R)-2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2615391
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 42735232
3-(3-methoxyphenyl)-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7440062
2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 44591076
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3511222
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
3-(3,4-dichlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2809763

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one (CID 42736372) is 3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one is CCC(Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1)C(=O)N1CCCCC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one?
The InChIKey is UEEXIZKWGUOOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O2S/c1-2-20(22(30)27-12-6-3-7-13-27)31-23-26-19-9-5-4-8-16(19)21(29)28(23)15-10-11-17(24)18(25)14-15/h4-5,8-11,14,20H,2-3,6-7,12-13H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one?
3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one has a molecular weight of 476.43 g/mol, XLogP of 5.58, 5 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-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one is sourced from PubChem (CID 42736372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).