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

C23H19FN2O3S — CID 66970889

IUPACethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1Nc1ccc(F)c(C)c1
InChIInChI=1S/C23H19FN2O3S/c1-3-29-23(28)21-20(25-15-9-11-18(24)14(2)13-15)17-10-12-19(27)26(22(17)30-21)16-7-5-4-6-8-16/h4-13,25H,3H2,1-2H3
InChIKeyVOOOWXFDEDSACU-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.42
Rot. Bonds5

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

ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 66970889) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID66970889
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Nameethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1Nc1ccc(F)c(C)c1
InChIInChI=1S/C23H19FN2O3S/c1-3-29-23(28)21-20(25-15-9-11-18(24)14(2)13-15)17-10-12-19(27)26(22(17)30-21)16-7-5-4-6-8-16/h4-13,25H,3H2,1-2H3
InChIKeyVOOOWXFDEDSACU-UHFFFAOYSA-N
XLogP5.42
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

lithium;3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride
CID 173035347
ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 142776436
ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084015
ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate
CID 67531801
ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate
CID 87459693
3-amino-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 141082039
lithium;3-(2-cyanoanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid;hydride
CID 173035344
2-amino-3-(4-fluoro-3-methylbenzoyl)-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one
CID 67532793
7-(4-chlorophenyl)-3-ethyl-6-oxothieno[2,3-b]pyridine-2-carboxylic acid
CID 144939795
ethyl 3-(1H-indol-5-ylamino)-1-benzothiophene-2-carboxylate
CID 11232986
ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084053
ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate
CID 116646152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 66970889) is ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1Nc1ccc(F)c(C)c1.
What is the InChIKey of ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is VOOOWXFDEDSACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c1-3-29-23(28)21-20(25-15-9-11-18(24)14(2)13-15)17-10-12-19(27)26(22(17)30-21)16-7-5-4-6-8-16/h4-13,25H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 66970889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).