methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate

C19H19NO5S2 — CID 22730062

IUPACmethyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3sc(S(=O)(=O)NCCO)c(C)c3c2)cc1
InChIInChI=1S/C19H19NO5S2/c1-12-16-11-15(13-3-5-14(6-4-13)18(22)25-2)7-8-17(16)26-19(12)27(23,24)20-9-10-21/h3-8,11,20-21H,9-10H2,1-2H3
InChIKeyDEVGRABBRLXAHT-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.93
Rot. Bonds6

About methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate

methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate (PubChem CID 22730062) has the molecular formula C19H19NO5S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate
PubChem CID22730062
Molecular FormulaC19H19NO5S2
Molecular Weight405.50 g/mol
Exact Mass405.07
IUPAC Namemethyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3sc(S(=O)(=O)NCCO)c(C)c3c2)cc1
InChIInChI=1S/C19H19NO5S2/c1-12-16-11-15(13-3-5-14(6-4-13)18(22)25-2)7-8-17(16)26-19(12)27(23,24)20-9-10-21/h3-8,11,20-21H,9-10H2,1-2H3
InChIKeyDEVGRABBRLXAHT-UHFFFAOYSA-N
XLogP2.93
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate?
The IUPAC name of methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate (CID 22730062) is methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate is COC(=O)c1ccc(-c2ccc3sc(S(=O)(=O)NCCO)c(C)c3c2)cc1.
What is the InChIKey of methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate?
The InChIKey is DEVGRABBRLXAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S2/c1-12-16-11-15(13-3-5-14(6-4-13)18(22)25-2)7-8-17(16)26-19(12)27(23,24)20-9-10-21/h3-8,11,20-21H,9-10H2,1-2H3.
What are the key properties of methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate?
methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate has a molecular weight of 405.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-hydroxyethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate is sourced from PubChem (CID 22730062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).