2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide

C13H13BrN2O3S — CID 103754831

IUPAC2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCN(C(=O)c1cccnc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13BrN2O3S/c1-2-7-16(10-5-8-20(18,19)9-10)13(17)11-4-3-6-15-12(11)14/h1,3-4,6,10H,5,7-9H2
InChIKeyXZPSPVAJTUSYHM-UHFFFAOYSA-N
MW357.23 g/mol
LogP1.11
Rot. Bonds3

About 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide

2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 103754831) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID103754831
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCN(C(=O)c1cccnc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13BrN2O3S/c1-2-7-16(10-5-8-20(18,19)9-10)13(17)11-4-3-6-15-12(11)14/h1,3-4,6,10H,5,7-9H2
InChIKeyXZPSPVAJTUSYHM-UHFFFAOYSA-N
XLogP1.11
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-prop-2-ynylbenzamide
CID 106547010
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide
CID 62661773
2-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzamide
CID 103764437
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 60742706
3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide
CID 79466192
2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 110299246
N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxo-N-prop-2-ynyl-1H-pyridine-3-carboxamide
CID 103717714
5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide
CID 79948140
2-bromo-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754874
2-bromo-N-cyclopropyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 103752593
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide (CID 103754831) is 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide is C#CCN(C(=O)c1cccnc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is XZPSPVAJTUSYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-2-7-16(10-5-8-20(18,19)9-10)13(17)11-4-3-6-15-12(11)14/h1,3-4,6,10H,5,7-9H2.
What are the key properties of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide?
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 357.23 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 103754831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).