N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide

C24H21N3O3S — CID 2200574

IUPACN-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1C#N
InChIInChI=1S/C24H21N3O3S/c1-16-12-18(14-30-2)20(13-25)24(26-16)31-15-22(28)27-21-11-7-6-10-19(21)23(29)17-8-4-3-5-9-17/h3-12H,14-15H2,1-2H3,(H,27,28)
InChIKeyPUAARYYZXNMDHO-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.37
Rot. Bonds8

About N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide

N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide (PubChem CID 2200574) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
PubChem CID2200574
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1C#N
InChIInChI=1S/C24H21N3O3S/c1-16-12-18(14-30-2)20(13-25)24(26-16)31-15-22(28)27-21-11-7-6-10-19(21)23(29)17-8-4-3-5-9-17/h3-12H,14-15H2,1-2H3,(H,27,28)
InChIKeyPUAARYYZXNMDHO-UHFFFAOYSA-N
XLogP4.37
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[({[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)amino]benzoate
CID 3858365
2-[2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetylamino]-benzamide
CID 655086
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-o-tolyl-acetamide
CID 655184
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(3-methylphenyl)acetamide
CID 755828
(3-Cyano-6-methyl-4-phenyl-5-phenylcarbamoyl-pyridin-2-ylsulfanyl)-acetic acid benzyl ester
CID 1119227
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 2241256
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinolinyl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 4126901
4-(Methoxymethyl)-6-methyl-2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]thio}nicotinonitrile
CID 135472816
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}-N-(2,3-dimethylphenyl)acetamide
CID 1804684
2-[[3-cyano-4-(furan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 659886
2-[[3-cyano-4-(2-furanyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]-N-(2-methylphenyl)acetamide
CID 660052
Benzyl ({3-cyano-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]pyridin-2-yl}sulfanyl)acetate
CID 2331041

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide (CID 2200574) is N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide is COCc1cc(C)nc(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1C#N.
What is the InChIKey of N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is PUAARYYZXNMDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-16-12-18(14-30-2)20(13-25)24(26-16)31-15-22(28)27-21-11-7-6-10-19(21)23(29)17-8-4-3-5-9-17/h3-12H,14-15H2,1-2H3,(H,27,28).
What are the key properties of N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide?
N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 431.52 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 2200574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).