1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide

C18H16N3O2S+ — CID 10136774

IUPAC1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide
SMILESO=C(NNc1ccccc1)c1ccc[n+](CC(=O)c2cccs2)c1
InChIInChI=1S/C18H15N3O2S/c22-16(17-9-5-11-24-17)13-21-10-4-6-14(12-21)18(23)20-19-15-7-2-1-3-8-15/h1-12,19H,13H2/p+1
InChIKeyLHYDMBFWHMPWJH-UHFFFAOYSA-O
MW338.41 g/mol
LogP2.68
Rot. Bonds6

About 1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide

1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide (PubChem CID 10136774) has the molecular formula C18H16N3O2S+ and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide.

Molecular Properties

Compound Name1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide
PubChem CID10136774
Molecular FormulaC18H16N3O2S+
Molecular Weight338.41 g/mol
Exact Mass338.10
IUPAC Name1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide
SMILESO=C(NNc1ccccc1)c1ccc[n+](CC(=O)c2cccs2)c1
InChIInChI=1S/C18H15N3O2S/c22-16(17-9-5-11-24-17)13-21-10-4-6-14(12-21)18(23)20-19-15-7-2-1-3-8-15/h1-12,19H,13H2/p+1
InChIKeyLHYDMBFWHMPWJH-UHFFFAOYSA-O
XLogP2.68
TPSA62.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-oxo-2-thiophen-2-ylethyl)-N'-pyridin-2-ylpyridin-1-ium-3-carbohydrazide
CID 22992348
[2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate
CID 10273197
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
N-(1-phenacylpyridin-1-ium-3-yl)benzamide
CID 3104420
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboxamide;hydrochloride
CID 126959733
N-(anilinocarbamothioyl)thiophene-2-carboxamide
CID 17100252
2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide
CID 10183081
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170
2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride
CID 10183080
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide?
The IUPAC name of 1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide (CID 10136774) is 1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide.
What is the SMILES notation for 1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide?
The canonical SMILES for 1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide is O=C(NNc1ccccc1)c1ccc[n+](CC(=O)c2cccs2)c1.
What is the InChIKey of 1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide?
The InChIKey is LHYDMBFWHMPWJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15N3O2S/c22-16(17-9-5-11-24-17)13-21-10-4-6-14(12-21)18(23)20-19-15-7-2-1-3-8-15/h1-12,19H,13H2/p+1.
What are the key properties of 1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide?
1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide has a molecular weight of 338.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide is sourced from PubChem (CID 10136774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).