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

C20H20N2O5S2 — CID 20944654

IUPACmethyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)NCc1ccccc1
InChIInChI=1S/C20H20N2O5S2/c1-22(13-17(23)21-12-14-8-4-3-5-9-14)29(25,26)19-15-10-6-7-11-16(15)28-18(19)20(24)27-2/h3-11H,12-13H2,1-2H3,(H,21,23)
InChIKeyMHWKPCPWHKGULG-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.62
Rot. Bonds7

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

methyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate (PubChem CID 20944654) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate
PubChem CID20944654
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Namemethyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)NCc1ccccc1
InChIInChI=1S/C20H20N2O5S2/c1-22(13-17(23)21-12-14-8-4-3-5-9-14)29(25,26)19-15-10-6-7-11-16(15)28-18(19)20(24)27-2/h3-11H,12-13H2,1-2H3,(H,21,23)
InChIKeyMHWKPCPWHKGULG-UHFFFAOYSA-N
XLogP2.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate (CID 20944654) is methyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)NCc1ccccc1.
What is the InChIKey of methyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
The InChIKey is MHWKPCPWHKGULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-22(13-17(23)21-12-14-8-4-3-5-9-14)29(25,26)19-15-10-6-7-11-16(15)28-18(19)20(24)27-2/h3-11H,12-13H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
methyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(benzylamino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).