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

C17H16N2O5S — CID 660040

IUPACethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C17H16N2O5S/c1-2-22-16(21)8-25-17-12(7-18)11(6-15(20)19-17)10-3-4-13-14(5-10)24-9-23-13/h3-5,11H,2,6,8-9H2,1H3,(H,19,20)
InChIKeyHYKCKLPIKAOILX-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.05
Rot. Bonds5

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

ethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 660040) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is ethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID660040
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Nameethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C17H16N2O5S/c1-2-22-16(21)8-25-17-12(7-18)11(6-15(20)19-17)10-3-4-13-14(5-10)24-9-23-13/h3-5,11H,2,6,8-9H2,1H3,(H,19,20)
InChIKeyHYKCKLPIKAOILX-UHFFFAOYSA-N
XLogP2.05
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 660040) is ethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1.
What is the InChIKey of ethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is HYKCKLPIKAOILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-2-22-16(21)8-25-17-12(7-18)11(6-15(20)19-17)10-3-4-13-14(5-10)24-9-23-13/h3-5,11H,2,6,8-9H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
ethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 360.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 660040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).