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

C16H18N2O4S — CID 976397

IUPACmethyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCSc1cc([C@H]2C(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/t14-/m0/s1
InChIKeyLUGUILBIPHXDCT-AWEZNQCLSA-N
MW334.40 g/mol
LogP2.95
Rot. Bonds4

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

methyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 976397) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID976397
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCSc1cc([C@H]2C(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/t14-/m0/s1
InChIKeyLUGUILBIPHXDCT-AWEZNQCLSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate (CID 976397) is methyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate is CCSc1cc([C@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC)c(C)o1.
What is the InChIKey of methyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is LUGUILBIPHXDCT-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of methyl (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate?
methyl (4S)-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 (4S)-6-amino-5-cyano-4-(5-ethylsulfanyl-2-methylfuran-3-yl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 976397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).