ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate

C21H21FN2O3S — CID 86881943

IUPACethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1cccc(C)c1C(=O)NC
InChIInChI=1S/C21H21FN2O3S/c1-4-27-21(26)19-13(18-14(22)8-6-10-16(18)28-19)11-24-15-9-5-7-12(2)17(15)20(25)23-3/h5-10,24H,4,11H2,1-3H3,(H,23,25)
InChIKeyAWTDVFYLRGKOJI-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.50
Rot. Bonds6

About ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 86881943) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate
PubChem CID86881943
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Nameethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CNc1cccc(C)c1C(=O)NC
InChIInChI=1S/C21H21FN2O3S/c1-4-27-21(26)19-13(18-14(22)8-6-10-16(18)28-19)11-24-15-9-5-7-12(2)17(15)20(25)23-3/h5-10,24H,4,11H2,1-3H3,(H,23,25)
InChIKeyAWTDVFYLRGKOJI-UHFFFAOYSA-N
XLogP4.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate (CID 86881943) is ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CNc1cccc(C)c1C(=O)NC.
What is the InChIKey of ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is AWTDVFYLRGKOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-4-27-21(26)19-13(18-14(22)8-6-10-16(18)28-19)11-24-15-9-5-7-12(2)17(15)20(25)23-3/h5-10,24H,4,11H2,1-3H3,(H,23,25).
What are the key properties of ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[[3-methyl-2-(methylcarbamoyl)anilino]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 86881943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).