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

Analyze methyl 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

Related Compounds

4-Methoxy-3-[(pyridin-2-ylsulfanyl)methyl]benzaldehyde
CID 673663
ethyl 6-amino-5-cyano-4-[4-methoxy-3-(2-pyridylthiomethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate
CID 3125646
ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-ylpyridin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 3457954
1-{4-Methoxy-3-[(2-pyridylthio)methyl]phenyl}ethan-1-one
CID 2803526
ethyl 6-amino-5-cyano-4-{4-methoxy-3-[(2-pyridinylsulfanyl)methyl]phenyl}-2-methyl-4H-pyran-3-carboxylate
CID 3802867
ethyl 6-amino-5-cyano-2-{[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]methyl}-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 3708639
prop-2-en-1-yl 6-amino-5-cyano-4-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-2-methyl-4H-pyran-3-carboxylate
CID 4366249
Ethyl 6-amino-5-cyano-2-{[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]methyl}-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 4681472
3,3'-((4-methoxy-3-((pyridin-2-ylthio)methyl)phenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54688142
1-(4-Methoxy-5-methyl-2-propan-2-ylphenyl)-2-pyridin-2-ylsulfanylethanone
CID 155565900
3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 121447095
3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 121447369

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).