methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate

C19H17FN2O5S2 — CID 20944650

IUPACmethyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1F
InChIInChI=1S/C19H17FN2O5S2/c1-22(11-16(23)21-14-9-5-4-8-13(14)20)29(25,26)18-12-7-3-6-10-15(12)28-17(18)19(24)27-2/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyBCNDOPNOJPLKOE-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.09
Rot. Bonds6

About methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate

methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate (PubChem CID 20944650) has the molecular formula C19H17FN2O5S2 and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate
PubChem CID20944650
Molecular FormulaC19H17FN2O5S2
Molecular Weight436.49 g/mol
Exact Mass436.06
IUPAC Namemethyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1F
InChIInChI=1S/C19H17FN2O5S2/c1-22(11-16(23)21-14-9-5-4-8-13(14)20)29(25,26)18-12-7-3-6-10-15(12)28-17(18)19(24)27-2/h3-10H,11H2,1-2H3,(H,21,23)
InChIKeyBCNDOPNOJPLKOE-UHFFFAOYSA-N
XLogP3.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate (CID 20944650) is methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)Nc1ccccc1F.
What is the InChIKey of methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
The InChIKey is BCNDOPNOJPLKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5S2/c1-22(11-16(23)21-14-9-5-4-8-13(14)20)29(25,26)18-12-7-3-6-10-15(12)28-17(18)19(24)27-2/h3-10H,11H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).