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

C22H21N3O4S — CID 3125638

IUPACmethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1
InChIInChI=1S/C22H21N3O4S/c1-13-19(22(26)28-3)20(16(11-23)21(24)29-13)14-7-8-17(27-2)15(10-14)12-30-18-6-4-5-9-25-18/h4-10,20H,12,24H2,1-3H3
InChIKeyQASRPFBCMHEBTB-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.64
Rot. Bonds6

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

methyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3125638) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID3125638
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Namemethyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1
InChIInChI=1S/C22H21N3O4S/c1-13-19(22(26)28-3)20(16(11-23)21(24)29-13)14-7-8-17(27-2)15(10-14)12-30-18-6-4-5-9-25-18/h4-10,20H,12,24H2,1-3H3
InChIKeyQASRPFBCMHEBTB-UHFFFAOYSA-N
XLogP3.64
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 3125638) is methyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CSc2ccccn2)c1.
What is the InChIKey of methyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is QASRPFBCMHEBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-13-19(22(26)28-3)20(16(11-23)21(24)29-13)14-7-8-17(27-2)15(10-14)12-30-18-6-4-5-9-25-18/h4-10,20H,12,24H2,1-3H3.
What are the key properties of methyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3125638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).