3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid

C14H17NO4S2 — CID 63889346

IUPAC3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCCN(C(C)C)S(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H17NO4S2/c1-4-15(9(2)3)21(18,19)13-10-7-5-6-8-11(10)20-12(13)14(16)17/h5-9H,4H2,1-3H3,(H,16,17)
InChIKeyIVRULHJQQUKSDP-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.02
Rot. Bonds5

About 3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid

3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 63889346) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
PubChem CID63889346
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
SMILESCCN(C(C)C)S(=O)(=O)c1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C14H17NO4S2/c1-4-15(9(2)3)21(18,19)13-10-7-5-6-8-11(10)20-12(13)14(16)17/h5-9H,4H2,1-3H3,(H,16,17)
InChIKeyIVRULHJQQUKSDP-UHFFFAOYSA-N
XLogP3.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63887566
3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888560
3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889142
sodium 2-carboxy-1-benzothiophene-3-sulfonate
CID 23714405
3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 83178795
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
3-[(2,2-dimethyl-1-phenylbutyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 166377822
methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
CID 161110509
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 61303976
3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43615621
3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888952
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid
CID 107215011

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid (CID 63889346) is 3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid is CCN(C(C)C)S(=O)(=O)c1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is IVRULHJQQUKSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-4-15(9(2)3)21(18,19)13-10-7-5-6-8-11(10)20-12(13)14(16)17/h5-9H,4H2,1-3H3,(H,16,17).
What are the key properties of 3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid?
3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63889346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).