ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate

C18H20N2O6 — CID 3241774

IUPACethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(C)o2)C(C#N)=C(N)O1
InChIInChI=1S/C18H20N2O6/c1-4-23-14(21)8-13-16(18(22)24-5-2)15(11(9-19)17(20)26-13)12-7-6-10(3)25-12/h6-7,15H,4-5,8,20H2,1-3H3
InChIKeyYOMIVSSAKMGEQS-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.17
Rot. Bonds6

About ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate (PubChem CID 3241774) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate
PubChem CID3241774
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Nameethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(C)o2)C(C#N)=C(N)O1
InChIInChI=1S/C18H20N2O6/c1-4-23-14(21)8-13-16(18(22)24-5-2)15(11(9-19)17(20)26-13)12-7-6-10(3)25-12/h6-7,15H,4-5,8,20H2,1-3H3
InChIKeyYOMIVSSAKMGEQS-UHFFFAOYSA-N
XLogP2.17
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-thiophen-3-yl-4H-pyran-3-carboxylate
CID 1089616
ethyl 6-amino-4-(2-chloro-6-fluorophenyl)-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 2865372
ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 3279269
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
CID 3836954
ethyl 6-amino-5-cyano-4-ethyl-2-methyl-4H-pyran-3-carboxylate
CID 15396822
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 3241678
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate (CID 3241774) is ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate is CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(C)o2)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate?
The InChIKey is YOMIVSSAKMGEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-4-23-14(21)8-13-16(18(22)24-5-2)15(11(9-19)17(20)26-13)12-7-6-10(3)25-12/h6-7,15H,4-5,8,20H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3241774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).