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

C14H18N2O5S — CID 119179508

IUPAC6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
SMILESCCCN(C(=O)c1cccc(C(=O)O)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N2O5S/c1-2-7-16(10-6-8-22(20,21)9-10)13(17)11-4-3-5-12(15-11)14(18)19/h3-5,10H,2,6-9H2,1H3,(H,18,19)
InChIKeyRHEPUVFRDPHSMM-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.82
Rot. Bonds5

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

6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 119179508) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID119179508
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
SMILESCCCN(C(=O)c1cccc(C(=O)O)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N2O5S/c1-2-7-16(10-6-8-22(20,21)9-10)13(17)11-4-3-5-12(15-11)14(18)19/h3-5,10H,2,6-9H2,1H3,(H,18,19)
InChIKeyRHEPUVFRDPHSMM-UHFFFAOYSA-N
XLogP0.82
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
N-(1,1-dioxothiolan-3-yl)-1,3-dimethyl-2,4-dioxo-N-propylpyrido[2,3-d]pyrimidine-7-carboxamide
CID 55582930
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109096016
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 41073361
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
CID 78798903
N-(1,1-dioxothiolan-3-yl)-N-propyl-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 51230896
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
CID 52892977
4-(acetamidomethyl)-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 43030759
N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-propyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55602261

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid (CID 119179508) is 6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid is CCCN(C(=O)c1cccc(C(=O)O)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is RHEPUVFRDPHSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-2-7-16(10-6-8-22(20,21)9-10)13(17)11-4-3-5-12(15-11)14(18)19/h3-5,10H,2,6-9H2,1H3,(H,18,19).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid?
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119179508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).