N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide

C14H10F3N3O2S — CID 7219020

IUPACN-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide
SMILESO=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)12(7-10(21)11-4-2-6-23-11)19-20-13(22)9-3-1-5-18-8-9/h1-6,8H,7H2,(H,20,22)/b19-12+
InChIKeyBBZOPDDWLKIKKE-XDHOZWIPSA-N
MW341.31 g/mol
LogP3.06
Rot. Bonds5

About N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide

N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide (PubChem CID 7219020) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide
PubChem CID7219020
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC NameN-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide
SMILESO=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)12(7-10(21)11-4-2-6-23-11)19-20-13(22)9-3-1-5-18-8-9/h1-6,8H,7H2,(H,20,22)/b19-12+
InChIKeyBBZOPDDWLKIKKE-XDHOZWIPSA-N
XLogP3.06
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(E)-2-pyridylmethyleneamino]thiophene-2-carboxamide
CID 9593589
Hydrazine, 1-isonicotinoyl-2-(2-thenoyl)-
CID 777977
N'-[(5-methyl-2-thienyl)methylene]isonicotinohydrazide
CID 5469564
N'-[(E)-2-thienylmethylidene]nicotinohydrazide
CID 6876295
N'-[(E)-(5-nitrothiophen-2-yl)methylidene]pyridine-3-carbohydrazide
CID 6870357
Isonicotinic acid, 2-thenylidenehydrazide
CID 5469562
N'-(2-thienylcarbonyl)nicotinohydrazide
CID 686151
4-oxo-N-(pyridin-3-ylmethyl)-4-thiophen-2-ylbutanamide
CID 2565676
N-[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide
CID 6216903
N-[[3-keto-3-(2-thienyl)-1-(trifluoromethyl)propylidene]amino]isonicotinamide
CID 9662919
N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]pyridine-3-carboxamide
CID 9684163
5-ethyl-N'-[(E)-pyridin-4-ylmethylidene]thiophene-2-carbohydrazide
CID 25237223

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide (CID 7219020) is N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide is O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1.
What is the InChIKey of N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide?
The InChIKey is BBZOPDDWLKIKKE-XDHOZWIPSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c15-14(16,17)12(7-10(21)11-4-2-6-23-11)19-20-13(22)9-3-1-5-18-8-9/h1-6,8H,7H2,(H,20,22)/b19-12+.
What are the key properties of N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide?
N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide has a molecular weight of 341.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]pyridine-3-carboxamide is sourced from PubChem (CID 7219020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).