[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C17H13NO4S — CID 2336404

IUPAC[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1cc2ccccc2o1
InChIInChI=1S/C17H13NO4S/c1-23-16-12(6-4-8-18-16)17(20)21-10-13(19)15-9-11-5-2-3-7-14(11)22-15/h2-9H,10H2,1H3
InChIKeyNVYKOUGWENUMRH-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.59
Rot. Bonds5

About [2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2336404) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is [2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2336404
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1cc2ccccc2o1
InChIInChI=1S/C17H13NO4S/c1-23-16-12(6-4-8-18-16)17(20)21-10-13(19)15-9-11-5-2-3-7-14(11)22-15/h2-9H,10H2,1H3
InChIKeyNVYKOUGWENUMRH-UHFFFAOYSA-N
XLogP3.59
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(Pyridin-2-ylsulfanylmethyl)-benzofuran-2-carboxylic acid
CID 646827
[2-(4-Methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2358127
(5-Acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2539690
Methyl 3-(2-ethoxy-2-oxoethoxy)thieno[2,3-b]pyridine-2-carboxylate
CID 1478603
1-(1-Benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2383047
(5-Acetyl-2-ethoxyphenyl)methyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2511304
Methyl 3-[(2-pyridin-2-ylsulfanylacetyl)amino]-1-benzofuran-2-carboxylate
CID 52941881
(4-Methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate
CID 926608
[2-(2,5-Dimethoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8373681
(4-(Methoxycarbonyl)-5-methylfuran-2-yl)methyl 2-(methylthio)nicotinate
CID 2096951
Ethyl 3-methyl-4-[3-(3-pyridylmethoxy)propoxy]benzo[d]furan-2-carboxylate
CID 489115
(2-Methoxycarbonyl-1-benzothiophen-3-yl) 2-phenoxypyridine-3-carboxylate
CID 2799007

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2336404) is [2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)c1cc2ccccc2o1.
What is the InChIKey of [2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is NVYKOUGWENUMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-23-16-12(6-4-8-18-16)17(20)21-10-13(19)15-9-11-5-2-3-7-14(11)22-15/h2-9H,10H2,1H3.
What are the key properties of [2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2336404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).