N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H19ClN4O2S — CID 4827405

IUPACN-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C23H19ClN4O2S/c1-14-9-10-19(15(2)12-14)28-22(30)16-6-3-4-7-17(16)27-23(28)31-13-20(29)26-18-8-5-11-25-21(18)24/h3-12H,13H2,1-2H3,(H,26,29)
InChIKeyIIJOJJMTOOMPHG-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.78
Rot. Bonds5

About N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 4827405) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID4827405
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C23H19ClN4O2S/c1-14-9-10-19(15(2)12-14)28-22(30)16-6-3-4-7-17(16)27-23(28)31-13-20(29)26-18-8-5-11-25-21(18)24/h3-12H,13H2,1-2H3,(H,26,29)
InChIKeyIIJOJJMTOOMPHG-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-3-pyridinyl)-2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2567370
N-(2-chlorophenyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1432211
N-(2-chloro-3-pyridinyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4799006
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 41408572
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16538288
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 31673280
2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
CID 41152858
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
N-(2-chloro-4-methylphenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112783686
methyl 2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 7843946
2-[[2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 16531272

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 4827405) is N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is IIJOJJMTOOMPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-14-9-10-19(15(2)12-14)28-22(30)16-6-3-4-7-17(16)27-23(28)31-13-20(29)26-18-8-5-11-25-21(18)24/h3-12H,13H2,1-2H3,(H,26,29).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-chloro-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-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-3-pyridinyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4827405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).