ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate

C17H14N2O6 — CID 3915358

IUPACethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)o1
InChIInChI=1S/C17H14N2O6/c1-3-22-16(20)11-5-4-10(24-11)13-9(7-18)15(19)25-12-6-8(2)23-17(21)14(12)13/h4-6,13H,3,19H2,1-2H3
InChIKeyXJPKMTLMKAUMEL-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.94
Rot. Bonds3

About ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate

ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate (PubChem CID 3915358) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate
PubChem CID3915358
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Nameethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)o1
InChIInChI=1S/C17H14N2O6/c1-3-22-16(20)11-5-4-10(24-11)13-9(7-18)15(19)25-12-6-8(2)23-17(21)14(12)13/h4-6,13H,3,19H2,1-2H3
InChIKeyXJPKMTLMKAUMEL-UHFFFAOYSA-N
XLogP1.94
TPSA128.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-amino-7-methyl-4-(5-methylfuran-2-yl)-5-oxo-4H,5H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3156318
ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate
CID 3160917
ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-phenyl-4H-pyran-3-carboxylate
CID 662548
prop-2-en-1-yl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate
CID 534380
ethyl 6-amino-5-cyano-2-methyl-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate
CID 3129415
2-amino-4-(furan-2-yl)-6-hydroxy-5,8-dioxo-7-undecyl-4H-chromene-3-carbonitrile
CID 145982009
2-(2-Amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-6-methoxyphenyl 2-furoate
CID 565818
methyl 6-amino-5-cyano-4-(2-furyl)-2-methyl-4H-pyran-3-carboxylate
CID 2951768
2-Amino-4-furan-2-yl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylic acid ethyl ester
CID 651256
2-Amino-6-(hydroxymethyl)-4-(5-methyl-2-furyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carbonitrile
CID 654659
tert-butyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate
CID 2942045
3-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-YL)phenyl furan-2-carboxylate
CID 3239625

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate?
The IUPAC name of ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate (CID 3915358) is ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate is CCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)o1.
What is the InChIKey of ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate?
The InChIKey is XJPKMTLMKAUMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-3-22-16(20)11-5-4-10(24-11)13-9(7-18)15(19)25-12-6-8(2)23-17(21)14(12)13/h4-6,13H,3,19H2,1-2H3.
What are the key properties of ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate?
ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate has a molecular weight of 342.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)furan-2-carboxylate is sourced from PubChem (CID 3915358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).