6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride

C26H20Cl2N4O8S — CID 157147415

IUPAC6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride
SMILESCOC(=O)c1ccc(-c2ccc(C(C)=O)cn2)nc1.O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1.O=S(Cl)Cl
InChIInChI=1S/C14H12N2O3.C12H8N2O4.Cl2OS/c1-9(17)10-3-5-12(15-7-10)13-6-4-11(8-16-13)14(18)19-2;15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18;1-4(2)3/h3-8H,1-2H3;1-6H,(H,15,16)(H,17,18);
InChIKeyAKWCVYLABHPLQD-UHFFFAOYSA-N
MW619.44 g/mol
LogP4.72
Rot. Bonds6

About 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride

6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride (PubChem CID 157147415) has the molecular formula C26H20Cl2N4O8S and a molecular weight of 619.44 g/mol. Its IUPAC name is 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride.

Molecular Properties

Compound Name6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride
PubChem CID157147415
Molecular FormulaC26H20Cl2N4O8S
Molecular Weight619.44 g/mol
Exact Mass618.04
IUPAC Name6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride
SMILESCOC(=O)c1ccc(-c2ccc(C(C)=O)cn2)nc1.O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1.O=S(Cl)Cl
InChIInChI=1S/C14H12N2O3.C12H8N2O4.Cl2OS/c1-9(17)10-3-5-12(15-7-10)13-6-4-11(8-16-13)14(18)19-2;15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18;1-4(2)3/h3-8H,1-2H3;1-6H,(H,15,16)(H,17,18);
InChIKeyAKWCVYLABHPLQD-UHFFFAOYSA-N
XLogP4.72
TPSA186.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
methyl 6-(5-amino-2-pyridinyl)pyridine-3-carboxylate
CID 10633160
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 6-(1H-pyrazol-4-yl)pyridine-3-carboxylate
CID 126673838
1-(6-amino-3-pyridinyl)ethanone;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;1-(6-chloro-3-pyridinyl)ethanone;dimethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
CID 158477191
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridine-3-carboxylate
CID 122554513
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
6-acetylpyridine-3-carboxylic acid
CID 22323784
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455

Frequently Asked Questions

What is the IUPAC name of 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride?
The IUPAC name of 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride (CID 157147415) is 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride.
What is the SMILES notation for 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride?
The canonical SMILES for 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride is COC(=O)c1ccc(-c2ccc(C(C)=O)cn2)nc1.O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1.O=S(Cl)Cl.
What is the InChIKey of 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride?
The InChIKey is AKWCVYLABHPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3.C12H8N2O4.Cl2OS/c1-9(17)10-3-5-12(15-7-10)13-6-4-11(8-16-13)14(18)19-2;15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18;1-4(2)3/h3-8H,1-2H3;1-6H,(H,15,16)(H,17,18);.
What are the key properties of 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride?
6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride has a molecular weight of 619.44 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride is sourced from PubChem (CID 157147415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).