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

C15H20N2O5S — CID 119179473

IUPAC6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
SMILESCCCCN(C(=O)c1cccc(C(=O)O)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S/c1-2-3-8-17(11-7-9-23(21,22)10-11)14(18)12-5-4-6-13(16-12)15(19)20/h4-6,11H,2-3,7-10H2,1H3,(H,19,20)
InChIKeyCHCGIVTZOUABKL-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.21
Rot. Bonds6

About 6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid

6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid (PubChem CID 119179473) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
PubChem CID119179473
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
SMILESCCCCN(C(=O)c1cccc(C(=O)O)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N2O5S/c1-2-3-8-17(11-7-9-23(21,22)10-11)14(18)12-5-4-6-13(16-12)15(19)20/h4-6,11H,2-3,7-10H2,1H3,(H,19,20)
InChIKeyCHCGIVTZOUABKL-UHFFFAOYSA-N
XLogP1.21
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-butyl-N-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 62046166
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 55521334
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
CID 18573555
N-butyl-1-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 55924358
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-hydroxypyridine-3-carboxamide
CID 63858695

Frequently Asked Questions

What is the IUPAC name of 6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid (CID 119179473) is 6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid is CCCCN(C(=O)c1cccc(C(=O)O)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is CHCGIVTZOUABKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-2-3-8-17(11-7-9-23(21,22)10-11)14(18)12-5-4-6-13(16-12)15(19)20/h4-6,11H,2-3,7-10H2,1H3,(H,19,20).
What are the key properties of 6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid?
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119179473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).