4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate

C29H17F3N4O4S — CID 137258919

IUPAC4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
SMILESNc1c(C(=O)c2c([O-])on[n+]2-c2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12
InChIInChI=1S/C29H17F3N4O4S/c30-29(31,32)39-19-13-11-18(12-14-19)36-24(28(38)40-35-36)25(37)26-23(33)22-20(16-7-3-1-4-8-16)15-21(34-27(22)41-26)17-9-5-2-6-10-17/h1-15H,(H2-,33,35,37,38)
InChIKeyALIWHFJFLININM-UHFFFAOYSA-N
MW574.54 g/mol
LogP5.68
Rot. Bonds6

About 4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate

4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate (PubChem CID 137258919) has the molecular formula C29H17F3N4O4S and a molecular weight of 574.54 g/mol. Its IUPAC name is 4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
PubChem CID137258919
Molecular FormulaC29H17F3N4O4S
Molecular Weight574.54 g/mol
Exact Mass574.09
IUPAC Name4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
SMILESNc1c(C(=O)c2c([O-])on[n+]2-c2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12
InChIInChI=1S/C29H17F3N4O4S/c30-29(31,32)39-19-13-11-18(12-14-19)36-24(28(38)40-35-36)25(37)26-23(33)22-20(16-7-3-1-4-8-16)15-21(34-27(22)41-26)17-9-5-2-6-10-17/h1-15H,(H2-,33,35,37,38)
InChIKeyALIWHFJFLININM-UHFFFAOYSA-N
XLogP5.68
TPSA118.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258955
[3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone
CID 137258966
4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258932
4-[3-amino-6-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carbonyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296855
4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53296569
4-(3-amino-4-ethoxycarbonyl-6-methylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258987
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53296437
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53294962
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137259000
4-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
CID 137258980
4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296413
4-[3-amino-6-(4-chlorophenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296417

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate (CID 137258919) is 4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate is Nc1c(C(=O)c2c([O-])on[n+]2-c2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12.
What is the InChIKey of 4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?
The InChIKey is ALIWHFJFLININM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F3N4O4S/c30-29(31,32)39-19-13-11-18(12-14-19)36-24(28(38)40-35-36)25(37)26-23(33)22-20(16-7-3-1-4-8-16)15-21(34-27(22)41-26)17-9-5-2-6-10-17/h1-15H,(H2-,33,35,37,38).
What are the key properties of 4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?
4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate has a molecular weight of 574.54 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4,6-diphenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137258919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).