ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate

C23H18FNO3S — CID 21084019

IUPACethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1ccc(F)cc1C
InChIInChI=1S/C23H18FNO3S/c1-3-28-23(27)21-20(17-10-9-15(24)13-14(17)2)18-11-12-19(26)25(22(18)29-21)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3
InChIKeyUVXDAVHSTWADAX-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.34
Rot. Bonds4

About ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 21084019) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID21084019
Molecular FormulaC23H18FNO3S
Molecular Weight407.47 g/mol
Exact Mass407.10
IUPAC Nameethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1ccc(F)cc1C
InChIInChI=1S/C23H18FNO3S/c1-3-28-23(27)21-20(17-10-9-15(24)13-14(17)2)18-11-12-19(26)25(22(18)29-21)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3
InChIKeyUVXDAVHSTWADAX-UHFFFAOYSA-N
XLogP5.34
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 21084019) is ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1ccc(F)cc1C.
What is the InChIKey of ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is UVXDAVHSTWADAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3S/c1-3-28-23(27)21-20(17-10-9-15(24)13-14(17)2)18-11-12-19(26)25(22(18)29-21)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-2-methylphenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 21084019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).