1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone

C22H18Cl2N2OS — CID 22331242

IUPAC1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N2OS/c23-15-10-11-16(18(24)12-15)20(27)13-28-22-17-8-4-5-9-19(17)25-21(26-22)14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2
InChIKeyPRNQQWZIHLUXTK-UHFFFAOYSA-N
MW429.37 g/mol
LogP6.30
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone

1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone (PubChem CID 22331242) has the molecular formula C22H18Cl2N2OS and a molecular weight of 429.37 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
PubChem CID22331242
Molecular FormulaC22H18Cl2N2OS
Molecular Weight429.37 g/mol
Exact Mass428.05
IUPAC Name1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N2OS/c23-15-10-11-16(18(24)12-15)20(27)13-28-22-17-8-4-5-9-19(17)25-21(26-22)14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2
InChIKeyPRNQQWZIHLUXTK-UHFFFAOYSA-N
XLogP6.30
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-Methylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
CID 1630077
1-(2,5-Dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)thio]ethanone
CID 15991213
1-(4-Chlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
CID 5102439
2-[(2-Ethylquinazolin-4-yl)sulfanyl]-1-phenylethan-1-one
CID 856964
1-(3,4-Dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
CID 3852172
1-(4-Chlorophenyl)-2-{[4-(phenylamino)quinazolin-2-YL]sulfanyl}ethan-1-one
CID 5044878
1-(4-Fluorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-YL)sulfanyl]ethan-1-one
CID 1180328
1-(2,4-Dimethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)thio]ethanone
CID 15991212
1-(4-Ethylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-YL)sulfanyl]ethan-1-one
CID 15991214
1-[4-Benzylsulfanyl-2-(4-chlorophenyl)-6-methylpyrimidin-5-yl]ethanone
CID 2745793
1-(3-Chlorophenyl)-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]ethanone
CID 24321632
1-(2,4-Dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 974963

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone (CID 22331242) is 1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone is O=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
The InChIKey is PRNQQWZIHLUXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2OS/c23-15-10-11-16(18(24)12-15)20(27)13-28-22-17-8-4-5-9-19(17)25-21(26-22)14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2.
What are the key properties of 1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone?
1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone has a molecular weight of 429.37 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 22331242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).