ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate

C19H16N2O4S — CID 3262305

IUPACethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nc(C)ccc2C#N)oc2ccc(O)cc12
InChIInChI=1S/C19H16N2O4S/c1-3-24-19(23)17-14-8-13(22)6-7-15(14)25-16(17)10-26-18-12(9-20)5-4-11(2)21-18/h4-8,22H,3,10H2,1-2H3
InChIKeyZXNDOVRGADBQBN-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.18
Rot. Bonds5

About ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate

ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate (PubChem CID 3262305) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate
PubChem CID3262305
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Nameethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CSc2nc(C)ccc2C#N)oc2ccc(O)cc12
InChIInChI=1S/C19H16N2O4S/c1-3-24-19(23)17-14-8-13(22)6-7-15(14)25-16(17)10-26-18-12(9-20)5-4-11(2)21-18/h4-8,22H,3,10H2,1-2H3
InChIKeyZXNDOVRGADBQBN-UHFFFAOYSA-N
XLogP4.18
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

(3-ethoxycarbonyl-5-hydroxy-1-benzofuran-2-yl)methyl-dimethylazanium chloride
CID 44659997
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723
ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate
CID 23734294
ethyl 2-amino-7-hydroxynaphthalene-1-carboxylate
CID 67856956
ethyl 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33228357
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 62771802
ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
CID 2726217
ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate (CID 3262305) is ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CSc2nc(C)ccc2C#N)oc2ccc(O)cc12.
What is the InChIKey of ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate?
The InChIKey is ZXNDOVRGADBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-3-24-19(23)17-14-8-13(22)6-7-15(14)25-16(17)10-26-18-12(9-20)5-4-11(2)21-18/h4-8,22H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate?
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-5-hydroxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 3262305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).