5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate

C14H11N2O3S- — CID 4142272

IUPAC5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate
SMILESCc1cc(C)c(C#N)c(SCc2ccc(C(=O)[O-])o2)n1
InChIInChI=1S/C14H12N2O3S/c1-8-5-9(2)16-13(11(8)6-15)20-7-10-3-4-12(19-10)14(17)18/h3-5H,7H2,1-2H3,(H,17,18)/p-1
InChIKeyIBWUEXZPZVWPIA-UHFFFAOYSA-M
MW287.32 g/mol
LogP1.82
Rot. Bonds4

About 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate

5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 4142272) has the molecular formula C14H11N2O3S- and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate
PubChem CID4142272
Molecular FormulaC14H11N2O3S-
Molecular Weight287.32 g/mol
Exact Mass287.05
IUPAC Name5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate
SMILESCc1cc(C)c(C#N)c(SCc2ccc(C(=O)[O-])o2)n1
InChIInChI=1S/C14H12N2O3S/c1-8-5-9(2)16-13(11(8)6-15)20-7-10-3-4-12(19-10)14(17)18/h3-5H,7H2,1-2H3,(H,17,18)/p-1
InChIKeyIBWUEXZPZVWPIA-UHFFFAOYSA-M
XLogP1.82
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-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 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate (CID 4142272) is 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate is Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)[O-])o2)n1.
What is the InChIKey of 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is IBWUEXZPZVWPIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2O3S/c1-8-5-9(2)16-13(11(8)6-15)20-7-10-3-4-12(19-10)14(17)18/h3-5H,7H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate?
5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 4142272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).