ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate

C18H16FNO4S — CID 59702099

IUPACethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(O)c2cc(C)sc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C18H16FNO4S/c1-3-24-18(23)14-15(21)13-7-10(2)25-17(13)20(16(14)22)9-11-5-4-6-12(19)8-11/h4-8,21H,3,9H2,1-2H3
InChIKeyIWSBOUKXPSLCCF-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.44
Rot. Bonds4

About ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate

ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 59702099) has the molecular formula C18H16FNO4S and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate
PubChem CID59702099
Molecular FormulaC18H16FNO4S
Molecular Weight361.39 g/mol
Exact Mass361.08
IUPAC Nameethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(O)c2cc(C)sc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C18H16FNO4S/c1-3-24-18(23)14-15(21)13-7-10(2)25-17(13)20(16(14)22)9-11-5-4-6-12(19)8-11/h4-8,21H,3,9H2,1-2H3
InChIKeyIWSBOUKXPSLCCF-UHFFFAOYSA-N
XLogP3.44
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate (CID 59702099) is ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(O)c2cc(C)sc2n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is IWSBOUKXPSLCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S/c1-3-24-18(23)14-15(21)13-7-10(2)25-17(13)20(16(14)22)9-11-5-4-6-12(19)8-11/h4-8,21H,3,9H2,1-2H3.
What are the key properties of ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate?
ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 59702099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).