benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

C22H20N2O4S — CID 1036358

IUPACbenzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOc1ccccc1[C@H]1CC(=O)NC(SCC(=O)OCc2ccccc2)=C1C#N
InChIInChI=1S/C22H20N2O4S/c1-27-19-10-6-5-9-16(19)17-11-20(25)24-22(18(17)12-23)29-14-21(26)28-13-15-7-3-2-4-8-15/h2-10,17H,11,13-14H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyWEKDILQHRJEKSH-QGZVFWFLSA-N
MW408.48 g/mol
LogP3.51
Rot. Bonds7

About benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 1036358) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID1036358
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namebenzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCOc1ccccc1[C@H]1CC(=O)NC(SCC(=O)OCc2ccccc2)=C1C#N
InChIInChI=1S/C22H20N2O4S/c1-27-19-10-6-5-9-16(19)17-11-20(25)24-22(18(17)12-23)29-14-21(26)28-13-15-7-3-2-4-8-15/h2-10,17H,11,13-14H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyWEKDILQHRJEKSH-QGZVFWFLSA-N
XLogP3.51
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 5095531
benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120844
ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate
CID 3547344
2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2365611
2-[[5-cyano-4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2855119
N-(3-chloro-4-methylphenyl)-2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3825255
ethyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3548257
2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3788688
2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1050739
methyl 4-(2-chlorophenyl)-5-cyano-2-oxo-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 4287400
2-[[(4S)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2437031
methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 740656

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 1036358) is benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is COc1ccccc1[C@H]1CC(=O)NC(SCC(=O)OCc2ccccc2)=C1C#N.
What is the InChIKey of benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is WEKDILQHRJEKSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-27-19-10-6-5-9-16(19)17-11-20(25)24-22(18(17)12-23)29-14-21(26)28-13-15-7-3-2-4-8-15/h2-10,17H,11,13-14H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 408.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 1036358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).