N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C22H20BrN3O2S2 — CID 126324127

IUPACN-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCSc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(C)cc3Br)=C2C#N)cc1
InChIInChI=1S/C22H20BrN3O2S2/c1-13-3-8-19(18(23)9-13)25-21(28)12-30-22-17(11-24)16(10-20(27)26-22)14-4-6-15(29-2)7-5-14/h3-9,16H,10,12H2,1-2H3,(H,25,28)(H,26,27)/t16-/m1/s1
InChIKeyTVWIMDDHYPSTEF-MRXNPFEDSA-N
MW502.46 g/mol
LogP5.19
Rot. Bonds6

About N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 126324127) has the molecular formula C22H20BrN3O2S2 and a molecular weight of 502.46 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID126324127
Molecular FormulaC22H20BrN3O2S2
Molecular Weight502.46 g/mol
Exact Mass501.02
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCSc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(C)cc3Br)=C2C#N)cc1
InChIInChI=1S/C22H20BrN3O2S2/c1-13-3-8-19(18(23)9-13)25-21(28)12-30-22-17(11-24)16(10-20(27)26-22)14-4-6-15(29-2)7-5-14/h3-9,16H,10,12H2,1-2H3,(H,25,28)(H,26,27)/t16-/m1/s1
InChIKeyTVWIMDDHYPSTEF-MRXNPFEDSA-N
XLogP5.19
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide with MolForge

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Related Compounds

methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126324128
N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126331434
2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126311054
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126316095
N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 988803
2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 3142238
2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 126338701
2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1142272
N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126323740
2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3274304
N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126321663
2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126329030

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 126324127) is N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is CSc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(C)cc3Br)=C2C#N)cc1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is TVWIMDDHYPSTEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20BrN3O2S2/c1-13-3-8-19(18(23)9-13)25-21(28)12-30-22-17(11-24)16(10-20(27)26-22)14-4-6-15(29-2)7-5-14/h3-9,16H,10,12H2,1-2H3,(H,25,28)(H,26,27)/t16-/m1/s1.
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 502.46 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 126324127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).