5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid

C11H14N2O4S — CID 113321675

IUPAC5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NCC2CCCS2(=O)=O)cn1
InChIInChI=1S/C11H14N2O4S/c14-11(15)10-4-3-8(6-13-10)12-7-9-2-1-5-18(9,16)17/h3-4,6,9,12H,1-2,5,7H2,(H,14,15)
InChIKeyLCSFWKRVWLTBET-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.77
Rot. Bonds4

About 5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid

5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid (PubChem CID 113321675) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid
PubChem CID113321675
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NCC2CCCS2(=O)=O)cn1
InChIInChI=1S/C11H14N2O4S/c14-11(15)10-4-3-8(6-13-10)12-7-9-2-1-5-18(9,16)17/h3-4,6,9,12H,1-2,5,7H2,(H,14,15)
InChIKeyLCSFWKRVWLTBET-UHFFFAOYSA-N
XLogP0.77
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(oxan-4-ylmethylamino)pyridine-2-carboxylic acid
CID 115490926
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81316604
4-[(1,1-dioxothiolan-2-yl)methylamino]-N,N-dimethylpyridine-2-carboxamide
CID 81040809
4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine
CID 106751026
5-(2-bicyclo[2.2.1]heptanylmethylamino)pyridine-2-carboxylic acid
CID 115490922
5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyrazine-2-carboxamide
CID 107258047
N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
CID 81042571
N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-2-amine
CID 81040808
2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81043037
5-[(4-methylmorpholin-2-yl)methylamino]pyridine-2-carboxylic acid
CID 115490999
5-[2-[cyclopropyl(methyl)amino]ethylamino]pyridine-2-carboxylic acid
CID 104638890
5-[(2-amino-2-oxoethyl)amino]pyridine-2-carboxylic acid
CID 104638701

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid (CID 113321675) is 5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid is O=C(O)c1ccc(NCC2CCCS2(=O)=O)cn1.
What is the InChIKey of 5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid?
The InChIKey is LCSFWKRVWLTBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c14-11(15)10-4-3-8(6-13-10)12-7-9-2-1-5-18(9,16)17/h3-4,6,9,12H,1-2,5,7H2,(H,14,15).
What are the key properties of 5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid?
5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 113321675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).