ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

C17H16F2N2O4S — CID 3142251

IUPACethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc(OC(F)F)cc2)CC(=O)N1
InChIInChI=1S/C17H16F2N2O4S/c1-2-24-15(23)9-26-16-13(8-20)12(7-14(22)21-16)10-3-5-11(6-4-10)25-17(18)19/h3-6,12,17H,2,7,9H2,1H3,(H,21,22)
InChIKeyNOFBBFRNGCMREE-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.92
Rot. Bonds7

About ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3142251) has the molecular formula C17H16F2N2O4S and a molecular weight of 382.39 g/mol. Its IUPAC name is ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3142251
Molecular FormulaC17H16F2N2O4S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Nameethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc(OC(F)F)cc2)CC(=O)N1
InChIInChI=1S/C17H16F2N2O4S/c1-2-24-15(23)9-26-16-13(8-20)12(7-14(22)21-16)10-3-5-11(6-4-10)25-17(18)19/h3-6,12,17H,2,7,9H2,1H3,(H,21,22)
InChIKeyNOFBBFRNGCMREE-UHFFFAOYSA-N
XLogP2.92
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-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-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120794
methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120825
methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 740656
benzyl 2-[[5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120844
propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 1108654
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931
ethyl 2-[(5-cyano-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyridin-6-yl)sulfanyl]acetate
CID 3547344
ethyl 2-[[5-cyano-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3548257
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 720343
(4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 51426196
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 1387209
(4S)-6-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126321819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3142251) is ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(c2ccc(OC(F)F)cc2)CC(=O)N1.
What is the InChIKey of ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is NOFBBFRNGCMREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O4S/c1-2-24-15(23)9-26-16-13(8-20)12(7-14(22)21-16)10-3-5-11(6-4-10)25-17(18)19/h3-6,12,17H,2,7,9H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 382.39 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3142251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).