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

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Related Compounds

2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658664
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 724579
2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 866024
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266
2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 2810516
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059694
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 4106841
2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 22330960
4,6-dimethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 16588636
4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 4858805

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).