2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one

C22H15ClN2O2S — CID 135723541

IUPAC2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one
SMILESO=C(c1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1)c1ccccc1Cl
InChIInChI=1S/C22H15ClN2O2S/c23-18-7-3-1-5-16(18)20(26)15-11-9-14(10-12-15)13-28-22-24-19-8-4-2-6-17(19)21(27)25-22/h1-12H,13H2,(H,24,25,27)
InChIKeyTUCUSRGWUHVOAV-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.10
Rot. Bonds5

About 2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one

2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135723541) has the molecular formula C22H15ClN2O2S and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one
PubChem CID135723541
Molecular FormulaC22H15ClN2O2S
Molecular Weight406.89 g/mol
Exact Mass406.05
IUPAC Name2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one
SMILESO=C(c1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1)c1ccccc1Cl
InChIInChI=1S/C22H15ClN2O2S/c23-18-7-3-1-5-16(18)20(26)15-11-9-14(10-12-15)13-28-22-24-19-8-4-2-6-17(19)21(27)25-22/h1-12H,13H2,(H,24,25,27)
InChIKeyTUCUSRGWUHVOAV-UHFFFAOYSA-N
XLogP5.10
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135486528
3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629949
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135415502
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-diphenylacetamide
CID 136686130
5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 17019865
4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid
CID 136923374
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one
CID 135729485
2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one
CID 135538272
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one (CID 135723541) is 2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one is O=C(c1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is TUCUSRGWUHVOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O2S/c23-18-7-3-1-5-16(18)20(26)15-11-9-14(10-12-15)13-28-22-24-19-8-4-2-6-17(19)21(27)25-22/h1-12H,13H2,(H,24,25,27).
What are the key properties of 2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one?
2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 406.89 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135723541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).