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

C23H23N3O4S — CID 3802867

IUPACethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1
InChIInChI=1S/C23H23N3O4S/c1-4-29-23(27)20-14(2)30-22(25)17(12-24)21(20)15-8-9-18(28-3)16(11-15)13-31-19-7-5-6-10-26-19/h5-11,21H,4,13,25H2,1-3H3
InChIKeyGQTCSMGQSAROJY-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.03
Rot. Bonds7

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

ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3802867) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID3802867
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Nameethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1
InChIInChI=1S/C23H23N3O4S/c1-4-29-23(27)20-14(2)30-22(25)17(12-24)21(20)15-8-9-18(28-3)16(11-15)13-31-19-7-5-6-10-26-19/h5-11,21H,4,13,25H2,1-3H3
InChIKeyGQTCSMGQSAROJY-UHFFFAOYSA-N
XLogP4.03
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 3802867) is ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)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-methyl-4H-pyran-3-carboxylate?
The InChIKey is GQTCSMGQSAROJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-4-29-23(27)20-14(2)30-22(25)17(12-24)21(20)15-8-9-18(28-3)16(11-15)13-31-19-7-5-6-10-26-19/h5-11,21H,4,13,25H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 4.03, 7 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-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3802867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).