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

C24H15F3N4O3S — CID 53296855

IUPAC4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1C(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(C(F)(F)F)cc3)c2c1N
InChIInChI=1S/C24H15F3N4O3S/c1-31-19(23(33)34-30-31)20(32)21-18(28)17-15(12-7-9-14(10-8-12)24(25,26)27)11-16(29-22(17)35-21)13-5-3-2-4-6-13/h2-11H,1H3,(H2-,28,30,32,33)
InChIKeyNILJGXIROQMPKC-UHFFFAOYSA-N
MW496.47 g/mol
LogP4.35
Rot. Bonds4

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

4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296855) has the molecular formula C24H15F3N4O3S and a molecular weight of 496.47 g/mol. Its IUPAC name is 4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53296855
Molecular FormulaC24H15F3N4O3S
Molecular Weight496.47 g/mol
Exact Mass496.08
IUPAC Name4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate
SMILESC[n+]1noc([O-])c1C(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(C(F)(F)F)cc3)c2c1N
InChIInChI=1S/C24H15F3N4O3S/c1-31-19(23(33)34-30-31)20(32)21-18(28)17-15(12-7-9-14(10-8-12)24(25,26)27)11-16(29-22(17)35-21)13-5-3-2-4-6-13/h2-11H,1H3,(H2-,28,30,32,33)
InChIKeyNILJGXIROQMPKC-UHFFFAOYSA-N
XLogP4.35
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.35
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-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296855) is 4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1C(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(C(F)(F)F)cc3)c2c1N.
What is the InChIKey of 4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is NILJGXIROQMPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O3S/c1-31-19(23(33)34-30-31)20(32)21-18(28)17-15(12-7-9-14(10-8-12)24(25,26)27)11-16(29-22(17)35-21)13-5-3-2-4-6-13/h2-11H,1H3,(H2-,28,30,32,33).
What are the key properties of 4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate?
4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 496.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).