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

C17H20N2O4S — CID 5011024

IUPACethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)oc1SCC
InChIInChI=1S/C17H20N2O4S/c1-5-21-16(20)13-10(4)23-15(19)12(8-18)14(13)11-7-9(3)22-17(11)24-6-2/h7,14H,5-6,19H2,1-4H3
InChIKeyNNWCRQLJRBBTNN-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.34
Rot. Bonds5

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

ethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 5011024) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID5011024
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nameethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)oc1SCC
InChIInChI=1S/C17H20N2O4S/c1-5-21-16(20)13-10(4)23-15(19)12(8-18)14(13)11-7-9(3)22-17(11)24-6-2/h7,14H,5-6,19H2,1-4H3
InChIKeyNNWCRQLJRBBTNN-UHFFFAOYSA-N
XLogP3.34
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate (CID 5011024) is ethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)oc1SCC.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is NNWCRQLJRBBTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-5-21-16(20)13-10(4)23-15(19)12(8-18)14(13)11-7-9(3)22-17(11)24-6-2/h7,14H,5-6,19H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 5011024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).