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

C15H16N2O4S — CID 3142290

IUPACethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1
InChIInChI=1S/C15H16N2O4S/c1-3-20-14(19)8-22-15-11(7-16)10(6-13(18)17-15)12-5-4-9(2)21-12/h4-5,10H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyDVSIXBQUPHVGMB-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.22
Rot. Bonds5

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

ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3142290) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3142290
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Nameethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1
InChIInChI=1S/C15H16N2O4S/c1-3-20-14(19)8-22-15-11(7-16)10(6-13(18)17-15)12-5-4-9(2)21-12/h4-5,10H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyDVSIXBQUPHVGMB-UHFFFAOYSA-N
XLogP2.22
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Cambridge id 5691179
CID 2862223
6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2855537
Benzyl {[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3128172
2-(Hexylthio)-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 654104
2-Methoxyethyl 6-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 661453
Methyl {[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3120900
ethyl 6-amino-5-cyano-2-methyl-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate
CID 3129415
2-(Ethylsulfanyl)-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 3801957
2-{[3-Cyano-5-(ethoxycarbonyl)-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}acetic acid
CID 4962039
2-Methoxyethyl 5-cyano-6-{[2-(diethylamino)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 661344
Prop-2-en-1-yl 5-cyano-6-{[2-(diethylamino)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 661357
6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2841126

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3142290) is ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1.
What is the InChIKey of ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is DVSIXBQUPHVGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-3-20-14(19)8-22-15-11(7-16)10(6-13(18)17-15)12-5-4-9(2)21-12/h4-5,10H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 320.37 g/mol, XLogP of 2.22, 5 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-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3142290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).