4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid

C11H14N2O4S — CID 81232650

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid
SMILESCN(c1ccncc1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H14N2O4S/c1-13(8-3-5-18(16,17)7-8)10-2-4-12-6-9(10)11(14)15/h2,4,6,8H,3,5,7H2,1H3,(H,14,15)
InChIKeyYVHSBOKFSXOKPD-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.40
Rot. Bonds3

About 4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid

4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid (PubChem CID 81232650) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid
PubChem CID81232650
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid
SMILESCN(c1ccncc1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H14N2O4S/c1-13(8-3-5-18(16,17)7-8)10-2-4-12-6-9(10)11(14)15/h2,4,6,8H,3,5,7H2,1H3,(H,14,15)
InChIKeyYVHSBOKFSXOKPD-UHFFFAOYSA-N
XLogP0.40
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-hydroxycyclohexyl)-methylamino]pyridine-3-carboxylic acid
CID 102632519
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 102974194
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-fluorophenyl]ethanone
CID 43424232
1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
CID 82966875
6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
CID 54919450
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81053764
2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
CID 83215739
3-(3-aminoprop-1-ynyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 66482509
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5-methylbenzenecarbothioamide
CID 107928586
4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81243983
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]pyridine-3-carboxamide
CID 113043019

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid (CID 81232650) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid is CN(c1ccncc1C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid?
The InChIKey is YVHSBOKFSXOKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-13(8-3-5-18(16,17)7-8)10-2-4-12-6-9(10)11(14)15/h2,4,6,8H,3,5,7H2,1H3,(H,14,15).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid?
4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 81232650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).