ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate

C28H25N3O4S — CID 4220050

IUPACethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1
InChIInChI=1S/C28H25N3O4S/c1-3-34-28(32)25-24(21(16-29)27(30)35-26(25)18-9-5-4-6-10-18)19-12-13-22(33-2)20(15-19)17-36-23-11-7-8-14-31-23/h4-15,24H,3,17,30H2,1-2H3
InChIKeyGSVAEERRPYJIHZ-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.16
Rot. Bonds8

About ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate (PubChem CID 4220050) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate
PubChem CID4220050
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Nameethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1
InChIInChI=1S/C28H25N3O4S/c1-3-34-28(32)25-24(21(16-29)27(30)35-26(25)18-9-5-4-6-10-18)19-12-13-22(33-2)20(15-19)17-36-23-11-7-8-14-31-23/h4-15,24H,3,17,30H2,1-2H3
InChIKeyGSVAEERRPYJIHZ-UHFFFAOYSA-N
XLogP5.16
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate (CID 4220050) is ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate?
The InChIKey is GSVAEERRPYJIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-3-34-28(32)25-24(21(16-29)27(30)35-26(25)18-9-5-4-6-10-18)19-12-13-22(33-2)20(15-19)17-36-23-11-7-8-14-31-23/h4-15,24H,3,17,30H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 4220050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).