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

C20H21FN2O2S — CID 142476323

IUPACtert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate
SMILESCc1ccc(Nc2sc3nc(C)ccc3c2C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C20H21FN2O2S/c1-11-6-9-15(14(21)10-11)23-18-16(19(24)25-20(3,4)5)13-8-7-12(2)22-17(13)26-18/h6-10,23H,1-5H3
InChIKeyCXSXIEXQTGTOJD-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.75
Rot. Bonds3

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

tert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate (PubChem CID 142476323) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate
PubChem CID142476323
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Nametert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate
SMILESCc1ccc(Nc2sc3nc(C)ccc3c2C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C20H21FN2O2S/c1-11-6-9-15(14(21)10-11)23-18-16(19(24)25-20(3,4)5)13-8-7-12(2)22-17(13)26-18/h6-10,23H,1-5H3
InChIKeyCXSXIEXQTGTOJD-UHFFFAOYSA-N
XLogP5.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate (CID 142476323) is tert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate is Cc1ccc(Nc2sc3nc(C)ccc3c2C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate?
The InChIKey is CXSXIEXQTGTOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-11-6-9-15(14(21)10-11)23-18-16(19(24)25-20(3,4)5)13-8-7-12(2)22-17(13)26-18/h6-10,23H,1-5H3.
What are the key properties of tert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate?
tert-butyl 2-(2-fluoro-4-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 5.75, 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-methylanilino)-6-methylthieno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 142476323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).