methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate

C20H14N4O3S — CID 139030524

IUPACmethyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)c1
InChIInChI=1S/C20H14N4O3S/c1-26-20(25)13-5-2-4-12(8-13)11-28-19-15(10-22)17(16-6-3-7-27-16)14(9-21)18(23)24-19/h2-8H,11H2,1H3,(H2,23,24)
InChIKeyIKBOAPCYYHRBSI-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.75
Rot. Bonds5

About methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate

methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate (PubChem CID 139030524) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate
PubChem CID139030524
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Namemethyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)c1
InChIInChI=1S/C20H14N4O3S/c1-26-20(25)13-5-2-4-12(8-13)11-28-19-15(10-22)17(16-6-3-7-27-16)14(9-21)18(23)24-19/h2-8H,11H2,1H3,(H2,23,24)
InChIKeyIKBOAPCYYHRBSI-UHFFFAOYSA-N
XLogP3.75
TPSA125.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate 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 methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate (CID 139030524) is methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3ccco3)c2C#N)c1.
What is the InChIKey of methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate?
The InChIKey is IKBOAPCYYHRBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c1-26-20(25)13-5-2-4-12(8-13)11-28-19-15(10-22)17(16-6-3-7-27-16)14(9-21)18(23)24-19/h2-8H,11H2,1H3,(H2,23,24).
What are the key properties of methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate?
methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate has a molecular weight of 390.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 139030524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).