methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate

C18H17NO4S2 — CID 16832037

IUPACmethyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)NC(C)c1ccccc1
InChIInChI=1S/C18H17NO4S2/c1-12(13-8-4-3-5-9-13)19-25(21,22)17-14-10-6-7-11-15(14)24-16(17)18(20)23-2/h3-12,19H,1-2H3
InChIKeyMOHRRKMUFYNSCJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.73
Rot. Bonds5

About methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate

methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate (PubChem CID 16832037) has the molecular formula C18H17NO4S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
PubChem CID16832037
Molecular FormulaC18H17NO4S2
Molecular Weight375.47 g/mol
Exact Mass375.06
IUPAC Namemethyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)NC(C)c1ccccc1
InChIInChI=1S/C18H17NO4S2/c1-12(13-8-4-3-5-9-13)19-25(21,22)17-14-10-6-7-11-15(14)24-16(17)18(20)23-2/h3-12,19H,1-2H3
InChIKeyMOHRRKMUFYNSCJ-UHFFFAOYSA-N
XLogP3.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120824681
3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888560
3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889142
3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 83178795
methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 20944583
3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 166377822
methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 20944590
methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 16832090
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 119974414
methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 120721719
5-[[(1R)-1-phenylethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 63867055
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119974413

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate (CID 16832037) is methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)NC(C)c1ccccc1.
What is the InChIKey of methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The InChIKey is MOHRRKMUFYNSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S2/c1-12(13-8-4-3-5-9-13)19-25(21,22)17-14-10-6-7-11-15(14)24-16(17)18(20)23-2/h3-12,19H,1-2H3.
What are the key properties of methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate?
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16832037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).