4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate

C17H11FN4O3S — CID 53296833

IUPAC4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1C(=O)c1sc2nc(-c3ccc(F)cc3)ccc2c1N
InChIInChI=1S/C17H11FN4O3S/c1-22-13(17(24)25-21-22)14(23)15-12(19)10-6-7-11(20-16(10)26-15)8-2-4-9(18)5-3-8/h2-7H,1H3,(H2-,19,21,23,24)
InChIKeyJYKALCFNAPGGDW-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.80
Rot. Bonds3

About 4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate

4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296833) has the molecular formula C17H11FN4O3S and a molecular weight of 370.37 g/mol. Its IUPAC name is 4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53296833
Molecular FormulaC17H11FN4O3S
Molecular Weight370.37 g/mol
Exact Mass370.05
IUPAC Name4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1C(=O)c1sc2nc(-c3ccc(F)cc3)ccc2c1N
InChIInChI=1S/C17H11FN4O3S/c1-22-13(17(24)25-21-22)14(23)15-12(19)10-6-7-11(20-16(10)26-15)8-2-4-9(18)5-3-8/h2-7H,1H3,(H2-,19,21,23,24)
InChIKeyJYKALCFNAPGGDW-UHFFFAOYSA-N
XLogP1.80
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296833) is 4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1C(=O)c1sc2nc(-c3ccc(F)cc3)ccc2c1N.
What is the InChIKey of 4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is JYKALCFNAPGGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O3S/c1-22-13(17(24)25-21-22)14(23)15-12(19)10-6-7-11(20-16(10)26-15)8-2-4-9(18)5-3-8/h2-7H,1H3,(H2-,19,21,23,24).
What are the key properties of 4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate?
4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 370.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).