ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate

C16H18N2O4 — CID 3160917

IUPACethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccco2)C(C#N)=C(N)O1
InChIInChI=1S/C16H18N2O4/c1-3-6-12-14(16(19)20-4-2)13(11-7-5-8-21-11)10(9-17)15(18)22-12/h5,7-8,13H,3-4,6,18H2,1-2H3
InChIKeyDKXWGEJLERNXJL-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.70
Rot. Bonds5

About ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate (PubChem CID 3160917) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate
PubChem CID3160917
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccco2)C(C#N)=C(N)O1
InChIInChI=1S/C16H18N2O4/c1-3-6-12-14(16(19)20-4-2)13(11-7-5-8-21-11)10(9-17)15(18)22-12/h5,7-8,13H,3-4,6,18H2,1-2H3
InChIKeyDKXWGEJLERNXJL-UHFFFAOYSA-N
XLogP2.70
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate (CID 3160917) is ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccco2)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is DKXWGEJLERNXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-6-12-14(16(19)20-4-2)13(11-7-5-8-21-11)10(9-17)15(18)22-12/h5,7-8,13H,3-4,6,18H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3160917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).