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

C25H27N3O4S — CID 3125646

IUPACethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(OC)c(CSc3ccccn3)c2)C(C#N)=C(N)O1
InChIInChI=1S/C25H27N3O4S/c1-4-8-20-23(25(29)31-5-2)22(18(14-26)24(27)32-20)16-10-11-19(30-3)17(13-16)15-33-21-9-6-7-12-28-21/h6-7,9-13,22H,4-5,8,15,27H2,1-3H3
InChIKeyFYVOSEZMILRUGT-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.81
Rot. Bonds9

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

ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate (PubChem CID 3125646) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate
PubChem CID3125646
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Nameethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(OC)c(CSc3ccccn3)c2)C(C#N)=C(N)O1
InChIInChI=1S/C25H27N3O4S/c1-4-8-20-23(25(29)31-5-2)22(18(14-26)24(27)32-20)16-10-11-19(30-3)17(13-16)15-33-21-9-6-7-12-28-21/h6-7,9-13,22H,4-5,8,15,27H2,1-3H3
InChIKeyFYVOSEZMILRUGT-UHFFFAOYSA-N
XLogP4.81
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.81
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-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate (CID 3125646) is ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(OC)c(CSc3ccccn3)c2)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is FYVOSEZMILRUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-8-20-23(25(29)31-5-2)22(18(14-26)24(27)32-20)16-10-11-19(30-3)17(13-16)15-33-21-9-6-7-12-28-21/h6-7,9-13,22H,4-5,8,15,27H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 4.81, 9 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-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3125646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).