ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate

C13H17NO4S — CID 66116248

IUPACethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(SCC(C)C(=O)OC)nc1
InChIInChI=1S/C13H17NO4S/c1-4-18-13(16)10-5-6-11(14-7-10)19-8-9(2)12(15)17-3/h5-7,9H,4,8H2,1-3H3
InChIKeyFTXRRPHPCXXIJD-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.16
Rot. Bonds6

About ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate

ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate (PubChem CID 66116248) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
PubChem CID66116248
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(SCC(C)C(=O)OC)nc1
InChIInChI=1S/C13H17NO4S/c1-4-18-13(16)10-5-6-11(14-7-10)19-8-9(2)12(15)17-3/h5-7,9H,4,8H2,1-3H3
InChIKeyFTXRRPHPCXXIJD-UHFFFAOYSA-N
XLogP2.16
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(2-hydroxyphenyl)sulfanylpyridine-3-carboxylate
CID 62028773
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
ethyl 6-(2-fluorophenyl)sulfanylpyridine-3-carboxylate
CID 103613543
ethyl 6-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]pyridine-3-carboxylate
CID 71995615
ethyl 6-pyrazin-2-ylsulfanylpyridine-3-carboxylate
CID 114075140
ethyl 6-cyclopentylsulfanylpyridine-3-carboxylate
CID 103613537
methyl 6-(5-ethoxycarbonyl-2-pyridinyl)pyridazine-3-carboxylate
CID 122554528
ethyl 6-butan-2-ylpyridine-3-carboxylate
CID 143474264
methyl 6-methylsulfanylpyridine-3-carboxylate
CID 901959
ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 63696552
ethyl 6-cyclohexylsulfanylpyridine-3-carboxylate
CID 103613536
ethyl 6-(2-phenylpropylamino)pyridine-3-carboxylate
CID 115578365

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate (CID 66116248) is ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate is CCOC(=O)c1ccc(SCC(C)C(=O)OC)nc1.
What is the InChIKey of ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate?
The InChIKey is FTXRRPHPCXXIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-4-18-13(16)10-5-6-11(14-7-10)19-8-9(2)12(15)17-3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate?
ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 66116248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).