2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid

C14H8FIN2O3S — CID 68922291

IUPAC2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid
SMILESO=C(O)c1c(Nc2ccc(I)cc2F)sc2c1ccc[n+]2[O-]
InChIInChI=1S/C14H8FIN2O3S/c15-9-6-7(16)3-4-10(9)17-12-11(14(19)20)8-2-1-5-18(21)13(8)22-12/h1-6,17H,(H,19,20)
InChIKeyKAVBVNVOZGFFBG-UHFFFAOYSA-N
MW430.20 g/mol
LogP3.72
Rot. Bonds3

About 2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid

2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid (PubChem CID 68922291) has the molecular formula C14H8FIN2O3S and a molecular weight of 430.20 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid
PubChem CID68922291
Molecular FormulaC14H8FIN2O3S
Molecular Weight430.20 g/mol
Exact Mass429.93
IUPAC Name2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid
SMILESO=C(O)c1c(Nc2ccc(I)cc2F)sc2c1ccc[n+]2[O-]
InChIInChI=1S/C14H8FIN2O3S/c15-9-6-7(16)3-4-10(9)17-12-11(14(19)20)8-2-1-5-18(21)13(8)22-12/h1-6,17H,(H,19,20)
InChIKeyKAVBVNVOZGFFBG-UHFFFAOYSA-N
XLogP3.72
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.20
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid?
The IUPAC name of 2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid (CID 68922291) is 2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid is O=C(O)c1c(Nc2ccc(I)cc2F)sc2c1ccc[n+]2[O-].
What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid?
The InChIKey is KAVBVNVOZGFFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FIN2O3S/c15-9-6-7(16)3-4-10(9)17-12-11(14(19)20)8-2-1-5-18(21)13(8)22-12/h1-6,17H,(H,19,20).
What are the key properties of 2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid?
2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid has a molecular weight of 430.20 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodoanilino)-7-oxidothieno[2,3-b]pyridin-7-ium-3-carboxylic acid is sourced from PubChem (CID 68922291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).