2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid

C12H14N2O5S — CID 63614767

IUPAC2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC1(NC(=O)c2ncccc2C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O5S/c1-12(4-6-20(18,19)7-12)14-10(15)9-8(11(16)17)3-2-5-13-9/h2-3,5H,4,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyHIALHCIRFGXZCG-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.09
Rot. Bonds3

About 2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid

2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 63614767) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID63614767
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid
SMILESCC1(NC(=O)c2ncccc2C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O5S/c1-12(4-6-20(18,19)7-12)14-10(15)9-8(11(16)17)3-2-5-13-9/h2-3,5H,4,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyHIALHCIRFGXZCG-UHFFFAOYSA-N
XLogP0.09
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 107358572
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
2-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716580
2-[[1-(hydroxymethyl)cyclohexyl]carbamoyl]pyridine-3-carboxylic acid
CID 63614286
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide
CID 119032239
2-[(1-carbamoylcyclohexyl)carbamoyl]pyridine-3-carboxylic acid
CID 13474728
5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiophene-2-carboxylic acid
CID 60722078
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazine-2-carboxamide
CID 43020385
2-hydroxy-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716599
6-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide
CID 62240532

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid (CID 63614767) is 2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid is CC1(NC(=O)c2ncccc2C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is HIALHCIRFGXZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-12(4-6-20(18,19)7-12)14-10(15)9-8(11(16)17)3-2-5-13-9/h2-3,5H,4,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid?
2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 63614767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).