ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate

C21H24FN3O3S — CID 169390829

IUPACethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN2CCSCC2)c(F)c1
InChIInChI=1S/C21H24FN3O3S/c1-3-27-21(26)18-13(2)28-20(24)16(11-23)19(18)14-4-5-15(17(22)10-14)12-25-6-8-29-9-7-25/h4-5,10,19H,3,6-9,12,24H2,1-2H3
InChIKeyARKABJSCPIZXKH-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.02
Rot. Bonds5

About ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390829) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390829
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Nameethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN2CCSCC2)c(F)c1
InChIInChI=1S/C21H24FN3O3S/c1-3-27-21(26)18-13(2)28-20(24)16(11-23)19(18)14-4-5-15(17(22)10-14)12-25-6-8-29-9-7-25/h4-5,10,19H,3,6-9,12,24H2,1-2H3
InChIKeyARKABJSCPIZXKH-UHFFFAOYSA-N
XLogP3.02
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390803
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390816
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390828
ethyl 6-amino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390848
ethyl 6-amino-5-cyano-4-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390856
ethyl 6-amino-5-cyano-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390858
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390862
ethyl 6-amino-5-cyano-4-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390866
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(pyrrolidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390951
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390952
ethyl 6-amino-5-cyano-4-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390953
ethyl 6-amino-5-cyano-4-[4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390958

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390829) is ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN2CCSCC2)c(F)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is ARKABJSCPIZXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-3-27-21(26)18-13(2)28-20(24)16(11-23)19(18)14-4-5-15(17(22)10-14)12-25-6-8-29-9-7-25/h4-5,10,19H,3,6-9,12,24H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.02, 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-[3-fluoro-4-(thiomorpholin-4-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).