N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H19ClN4O2S — CID 112784018

IUPACN-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccccc3c2=O)nc1
InChIInChI=1S/C23H19ClN4O2S/c1-14-7-9-19(17(24)11-14)26-21(29)13-31-23-27-18-6-4-3-5-16(18)22(30)28(23)20-10-8-15(2)12-25-20/h3-12H,13H2,1-2H3,(H,26,29)
InChIKeyRMJAOCMKWHHMAC-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.78
Rot. Bonds5

About N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 112784018) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID112784018
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccccc3c2=O)nc1
InChIInChI=1S/C23H19ClN4O2S/c1-14-7-9-19(17(24)11-14)26-21(29)13-31-23-27-18-6-4-3-5-16(18)22(30)28(23)20-10-8-15(2)12-25-20/h3-12H,13H2,1-2H3,(H,26,29)
InChIKeyRMJAOCMKWHHMAC-UHFFFAOYSA-N
XLogP4.78
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112783686
N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954412
N-(2-chloro-4-methylphenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2610690
N-(2-chlorophenyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1432211
N-[(2S)-butan-2-yl]-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40583990
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16538288
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 17404225
2-(2-hydroxyethylsulfanyl)-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 42895290
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 23735409
N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4827405
N-(3,5-dichloro-2-pyridinyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2386753
3-(5-methyl-2-pyridinyl)-2-(phenanthridin-6-ylmethylsulfanyl)quinazolin-4-one
CID 46821916

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 112784018) is N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Cl)nc3ccccc3c2=O)nc1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is RMJAOCMKWHHMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-14-7-9-19(17(24)11-14)26-21(29)13-31-23-27-18-6-4-3-5-16(18)22(30)28(23)20-10-8-15(2)12-25-20/h3-12H,13H2,1-2H3,(H,26,29).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 450.95 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 112784018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).