3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one

C19H14Cl2N2O2S — CID 9381565

IUPAC3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1C1CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2N2O2S/c20-14-8-5-11(9-15(14)21)17(24)10-26-19-22-16-4-2-1-3-13(16)18(25)23(19)12-6-7-12/h1-5,8-9,12H,6-7,10H2
InChIKeyFEAHDNQNDUOVFG-UHFFFAOYSA-N
MW405.31 g/mol
LogP5.01
Rot. Bonds5

About 3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one

3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 9381565) has the molecular formula C19H14Cl2N2O2S and a molecular weight of 405.31 g/mol. Its IUPAC name is 3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID9381565
Molecular FormulaC19H14Cl2N2O2S
Molecular Weight405.31 g/mol
Exact Mass404.02
IUPAC Name3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1C1CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2N2O2S/c20-14-8-5-11(9-15(14)21)17(24)10-26-19-22-16-4-2-1-3-13(16)18(25)23(19)12-6-7-12/h1-5,8-9,12H,6-7,10H2
InChIKeyFEAHDNQNDUOVFG-UHFFFAOYSA-N
XLogP5.01
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-2-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8980119
3-cyclopropyl-2-[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 8982143
3-cyclopropyl-2-[2-(2,5-difluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8980370
N-(3-acetamidophenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8980188
N-(3-chloro-2-methylphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979776
3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
CID 162671537
N-(4-chloro-2-methylphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8980194
3-cyclopropyl-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8981402
3-cyclopropyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 8981120
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979979
3-cyclopropyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 8979691
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-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 9381565) is 3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1C1CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is FEAHDNQNDUOVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O2S/c20-14-8-5-11(9-15(14)21)17(24)10-26-19-22-16-4-2-1-3-13(16)18(25)23(19)12-6-7-12/h1-5,8-9,12H,6-7,10H2.
What are the key properties of 3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 405.31 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 9381565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).