methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate

C19H17NO6S2 — CID 16832090

IUPACmethyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(C(=O)OC)sc3ccccc23)cc1
InChIInChI=1S/C19H17NO6S2/c1-3-26-18(21)12-8-10-13(11-9-12)20-28(23,24)17-14-6-4-5-7-15(14)27-16(17)19(22)25-2/h4-11,20H,3H2,1-2H3
InChIKeyPUDYQSTWEQNPPV-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.67
Rot. Bonds6

About methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate

methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate (PubChem CID 16832090) has the molecular formula C19H17NO6S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
PubChem CID16832090
Molecular FormulaC19H17NO6S2
Molecular Weight419.48 g/mol
Exact Mass419.05
IUPAC Namemethyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(C(=O)OC)sc3ccccc23)cc1
InChIInChI=1S/C19H17NO6S2/c1-3-26-18(21)12-8-10-13(11-9-12)20-28(23,24)17-14-6-4-5-7-15(14)27-16(17)19(22)25-2/h4-11,20H,3H2,1-2H3
InChIKeyPUDYQSTWEQNPPV-UHFFFAOYSA-N
XLogP3.67
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 8721611
methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120824681
methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 20944583
ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 20944614
ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
CID 7400931
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037
ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate
CID 5302755
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate
CID 90419987

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate (CID 16832090) is methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1ccc(NS(=O)(=O)c2c(C(=O)OC)sc3ccccc23)cc1.
What is the InChIKey of methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The InChIKey is PUDYQSTWEQNPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S2/c1-3-26-18(21)12-8-10-13(11-9-12)20-28(23,24)17-14-6-4-5-7-15(14)27-16(17)19(22)25-2/h4-11,20H,3H2,1-2H3.
What are the key properties of methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16832090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).