ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate

C23H19FN2O4S — CID 142776436

IUPACethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1Nc1cccc(OCF)c1
InChIInChI=1S/C23H19FN2O4S/c1-2-29-23(28)21-20(25-15-7-6-10-17(13-15)30-14-24)18-11-12-19(27)26(22(18)31-21)16-8-4-3-5-9-16/h3-13,25H,2,14H2,1H3
InChIKeyZHMXHQRAHFBDGO-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.28
Rot. Bonds7

About ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 142776436) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID142776436
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Nameethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1Nc1cccc(OCF)c1
InChIInChI=1S/C23H19FN2O4S/c1-2-29-23(28)21-20(25-15-7-6-10-17(13-15)30-14-24)18-11-12-19(27)26(22(18)31-21)16-8-4-3-5-9-16/h3-13,25H,2,14H2,1H3
InChIKeyZHMXHQRAHFBDGO-UHFFFAOYSA-N
XLogP5.28
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 142776436) is ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1Nc1cccc(OCF)c1.
What is the InChIKey of ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZHMXHQRAHFBDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-2-29-23(28)21-20(25-15-7-6-10-17(13-15)30-14-24)18-11-12-19(27)26(22(18)31-21)16-8-4-3-5-9-16/h3-13,25H,2,14H2,1H3.
What are the key properties of ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 142776436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).