methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate

C24H20N2O5S2 — CID 3458840

IUPACmethyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C24H20N2O5S2/c1-26(17-8-4-3-5-9-17)33(29,30)18-14-12-16(13-15-18)23(27)25-21-19-10-6-7-11-20(19)32-22(21)24(28)31-2/h3-15H,1-2H3,(H,25,27)
InChIKeyARVXROQFKBSEFS-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.77
Rot. Bonds6

About methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 3458840) has the molecular formula C24H20N2O5S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID3458840
Molecular FormulaC24H20N2O5S2
Molecular Weight480.57 g/mol
Exact Mass480.08
IUPAC Namemethyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C24H20N2O5S2/c1-26(17-8-4-3-5-9-17)33(29,30)18-14-12-16(13-15-18)23(27)25-21-19-10-6-7-11-20(19)32-22(21)24(28)31-2/h3-15H,1-2H3,(H,25,27)
InChIKeyARVXROQFKBSEFS-UHFFFAOYSA-N
XLogP4.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate (CID 3458840) is methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is ARVXROQFKBSEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S2/c1-26(17-8-4-3-5-9-17)33(29,30)18-14-12-16(13-15-18)23(27)25-21-19-10-6-7-11-20(19)32-22(21)24(28)31-2/h3-15H,1-2H3,(H,25,27).
What are the key properties of methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3458840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).