methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate

C13H19NO4S — CID 103172037

IUPACmethyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1nccc(OC)c1OC
InChIInChI=1S/C13H19NO4S/c1-9(13(15)18-4)7-19-8-10-12(17-3)11(16-2)5-6-14-10/h5-6,9H,7-8H2,1-4H3
InChIKeyQSWVZYIBTVLBSA-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.14
Rot. Bonds7

About methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate

methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate (PubChem CID 103172037) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
PubChem CID103172037
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1nccc(OC)c1OC
InChIInChI=1S/C13H19NO4S/c1-9(13(15)18-4)7-19-8-10-12(17-3)11(16-2)5-6-14-10/h5-6,9H,7-8H2,1-4H3
InChIKeyQSWVZYIBTVLBSA-UHFFFAOYSA-N
XLogP2.14
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774788
2-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]ethylsulfanylmethyl]-3,4-dimethoxypyridine
CID 176896429
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]butan-1-ol
CID 103173570
ethyl 2-[(3,4-dimethoxy-2-pyridinyl)methylamino]propanoate
CID 103172348
2-acetamido-3-(3,4-dimethoxy-2-pyridinyl)propanoic acid
CID 103173065
methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate
CID 113453500
methyl 3-[(2-cyano-4-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 66114667
2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid
CID 103173703
2-[(3,4-dimethoxy-2-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 103172328
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
CID 66115356
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate
CID 103173707
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate
CID 103172933

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate (CID 103172037) is methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate is COC(=O)C(C)CSCc1nccc(OC)c1OC.
What is the InChIKey of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is QSWVZYIBTVLBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(13(15)18-4)7-19-8-10-12(17-3)11(16-2)5-6-14-10/h5-6,9H,7-8H2,1-4H3.
What are the key properties of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate?
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 285.37 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 103172037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).