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

C22H21N3O3S2 — CID 126323653

IUPAC2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc(SC)cc3)CC(=O)N2)c1
InChIInChI=1S/C22H21N3O3S2/c1-28-16-5-3-4-15(10-16)24-21(27)13-30-22-19(12-23)18(11-20(26)25-22)14-6-8-17(29-2)9-7-14/h3-10,18H,11,13H2,1-2H3,(H,24,27)(H,25,26)/t18-/m0/s1
InChIKeyUPSJGXHYRBPEDT-SFHVURJKSA-N
MW439.56 g/mol
LogP4.13
Rot. Bonds7

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

2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 126323653) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID126323653
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc(SC)cc3)CC(=O)N2)c1
InChIInChI=1S/C22H21N3O3S2/c1-28-16-5-3-4-15(10-16)24-21(27)13-30-22-19(12-23)18(11-20(26)25-22)14-6-8-17(29-2)9-7-14/h3-10,18H,11,13H2,1-2H3,(H,24,27)(H,25,26)/t18-/m0/s1
InChIKeyUPSJGXHYRBPEDT-SFHVURJKSA-N
XLogP4.13
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126311054
2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 126325736
2-[(5-cyano-2-oxo-4-phenyl-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3451319
2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1142272
2-[[5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 2876005
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 2213430
N-(4-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1142216
N-(4-bromophenyl)-2-[[5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3120821
2-[[5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 3710936
N-(4-bromophenyl)-2-[[(4S)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108610
2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 126328541

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 126323653) is 2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc(SC)cc3)CC(=O)N2)c1.
What is the InChIKey of 2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is UPSJGXHYRBPEDT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-28-16-5-3-4-15(10-16)24-21(27)13-30-22-19(12-23)18(11-20(26)25-22)14-6-8-17(29-2)9-7-14/h3-10,18H,11,13H2,1-2H3,(H,24,27)(H,25,26)/t18-/m0/s1.
What are the key properties of 2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 439.56 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 126323653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).