ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate

C20H17FN2O4S — CID 68693560

IUPACethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(F)C(=O)NNC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C20H17FN2O4S/c1-2-27-20(26)16-10-13-8-9-14(11-15(13)28-16)17(21)19(25)23-22-18(24)12-6-4-3-5-7-12/h3-11,17H,2H2,1H3,(H,22,24)(H,23,25)
InChIKeyHJPLBGUDIWJDRV-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.55
Rot. Bonds5

About ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate

ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate (PubChem CID 68693560) has the molecular formula C20H17FN2O4S and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate
PubChem CID68693560
Molecular FormulaC20H17FN2O4S
Molecular Weight400.43 g/mol
Exact Mass400.09
IUPAC Nameethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(F)C(=O)NNC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C20H17FN2O4S/c1-2-27-20(26)16-10-13-8-9-14(11-15(13)28-16)17(21)19(25)23-22-18(24)12-6-4-3-5-7-12/h3-11,17H,2H2,1H3,(H,22,24)(H,23,25)
InChIKeyHJPLBGUDIWJDRV-UHFFFAOYSA-N
XLogP3.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate (CID 68693560) is ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2ccc(C(F)C(=O)NNC(=O)c3ccccc3)cc2s1.
What is the InChIKey of ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is HJPLBGUDIWJDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S/c1-2-27-20(26)16-10-13-8-9-14(11-15(13)28-16)17(21)19(25)23-22-18(24)12-6-4-3-5-7-12/h3-11,17H,2H2,1H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate?
ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(2-benzoylhydrazinyl)-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 68693560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).