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

C16H18N2O4S — CID 2949682

IUPACmethyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCSc1cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OC)c(C)o1
InChIInChI=1S/C16H18N2O4S/c1-5-23-12-6-10(8(2)21-12)14-11(7-17)15(18)22-9(3)13(14)16(19)20-4/h6,14H,5,18H2,1-4H3
InChIKeyLUGUILBIPHXDCT-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.95
Rot. Bonds4

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

methyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 2949682) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID2949682
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCSc1cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OC)c(C)o1
InChIInChI=1S/C16H18N2O4S/c1-5-23-12-6-10(8(2)21-12)14-11(7-17)15(18)22-9(3)13(14)16(19)20-4/h6,14H,5,18H2,1-4H3
InChIKeyLUGUILBIPHXDCT-UHFFFAOYSA-N
XLogP2.95
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-[5-(ethylsulfanyl)-2-methylfuran-3-yl]-2-methyl-4H-pyran-3-carboxylate
CID 4078162
2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3157943
2-amino-4-[2-(ethylsulfanyl)-5-methylfuran-3-yl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 4766395
2-amino-4-[2-(ethylsulfanyl)-5-methylfuran-3-yl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 4766860
ethyl 6-amino-5-cyano-4-[2-(ethylsulfanyl)-5-methylfuran-3-yl]-2-methyl-4H-pyran-3-carboxylate
CID 5011024
(4S)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 976369
(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 976370
methyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 976397
methyl (4R)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 976398
(4S)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1093293
(4R)-2-amino-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1093294
ethyl (4R)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 1502584

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate (CID 2949682) is methyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate is CCSc1cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OC)c(C)o1.
What is the InChIKey of methyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is LUGUILBIPHXDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-5-23-12-6-10(8(2)21-12)14-11(7-17)15(18)22-9(3)13(14)16(19)20-4/h6,14H,5,18H2,1-4H3.
What are the key properties of methyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2949682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).