tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate

C19H18FIN2O2S — CID 142476351

IUPACtert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate
SMILESCc1ccc2c(C(=O)OC(C)(C)C)c(Nc3ccc(I)cc3F)sc2n1
InChIInChI=1S/C19H18FIN2O2S/c1-10-5-7-12-15(18(24)25-19(2,3)4)17(26-16(12)22-10)23-14-8-6-11(21)9-13(14)20/h5-9,23H,1-4H3
InChIKeyNEBGXFRDJRLKQY-UHFFFAOYSA-N
MW484.33 g/mol
LogP6.05
Rot. Bonds3

About tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate

tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate (PubChem CID 142476351) has the molecular formula C19H18FIN2O2S and a molecular weight of 484.33 g/mol. Its IUPAC name is tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate
PubChem CID142476351
Molecular FormulaC19H18FIN2O2S
Molecular Weight484.33 g/mol
Exact Mass484.01
IUPAC Nametert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate
SMILESCc1ccc2c(C(=O)OC(C)(C)C)c(Nc3ccc(I)cc3F)sc2n1
InChIInChI=1S/C19H18FIN2O2S/c1-10-5-7-12-15(18(24)25-19(2,3)4)17(26-16(12)22-10)23-14-8-6-11(21)9-13(14)20/h5-9,23H,1-4H3
InChIKeyNEBGXFRDJRLKQY-UHFFFAOYSA-N
XLogP6.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.33
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate (CID 142476351) is tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate is Cc1ccc2c(C(=O)OC(C)(C)C)c(Nc3ccc(I)cc3F)sc2n1.
What is the InChIKey of tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate?
The InChIKey is NEBGXFRDJRLKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FIN2O2S/c1-10-5-7-12-15(18(24)25-19(2,3)4)17(26-16(12)22-10)23-14-8-6-11(21)9-13(14)20/h5-9,23H,1-4H3.
What are the key properties of tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate?
tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate has a molecular weight of 484.33 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 142476351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).