[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

C20H18FNO4S — CID 8539439

IUPAC[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1CCNC(=O)COC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C20H18FNO4S/c1-25-16-5-3-2-4-13(16)8-9-22-19(23)12-26-20(24)18-11-14-10-15(21)6-7-17(14)27-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,23)
InChIKeyRBBZYTHLULRZLI-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.56
Rot. Bonds7

About [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate

[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8539439) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8539439
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Name[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccccc1CCNC(=O)COC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C20H18FNO4S/c1-25-16-5-3-2-4-13(16)8-9-22-19(23)12-26-20(24)18-11-14-10-15(21)6-7-17(14)27-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,23)
InChIKeyRBBZYTHLULRZLI-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808555
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 30149057
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540699
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 9230095
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290680
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46815655
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631992
[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate
CID 61321395
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203453
5-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1,3-benzothiazol-2-amine
CID 106262047

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 8539439) is [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is COc1ccccc1CCNC(=O)COC(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is RBBZYTHLULRZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-25-16-5-3-2-4-13(16)8-9-22-19(23)12-26-20(24)18-11-14-10-15(21)6-7-17(14)27-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,23).
What are the key properties of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate?
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8539439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).