2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid

C11H15NO5S — CID 103173703

IUPAC2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid
SMILESCOc1ccnc(CS(=O)C(C)C(=O)O)c1OC
InChIInChI=1S/C11H15NO5S/c1-7(11(13)14)18(15)6-8-10(17-3)9(16-2)4-5-12-8/h4-5,7H,6H2,1-3H3,(H,13,14)
InChIKeySESNYYPOFNAYEW-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.82
Rot. Bonds6

About 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid

2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid (PubChem CID 103173703) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid
PubChem CID103173703
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid
SMILESCOc1ccnc(CS(=O)C(C)C(=O)O)c1OC
InChIInChI=1S/C11H15NO5S/c1-7(11(13)14)18(15)6-8-10(17-3)9(16-2)4-5-12-8/h4-5,7H,6H2,1-3H3,(H,13,14)
InChIKeySESNYYPOFNAYEW-UHFFFAOYSA-N
XLogP0.82
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate
CID 103173707
2-acetamido-3-(3,4-dimethoxy-2-pyridinyl)propanoic acid
CID 103173065
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid
CID 103172931
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
CID 103174682
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
2-[(3,4-dimethoxy-2-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 103172328
ethyl 2-[(3,4-dimethoxy-2-pyridinyl)methylamino]propanoate
CID 103172348
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 103172037
(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774788
3-bromo-4-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
CID 103174756
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate
CID 103172933
1-(3,4-dimethoxy-2-pyridinyl)-2-methylpentan-3-ol
CID 103173777

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid (CID 103173703) is 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid is COc1ccnc(CS(=O)C(C)C(=O)O)c1OC.
What is the InChIKey of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid?
The InChIKey is SESNYYPOFNAYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-7(11(13)14)18(15)6-8-10(17-3)9(16-2)4-5-12-8/h4-5,7H,6H2,1-3H3,(H,13,14).
What are the key properties of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid?
2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 103173703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).