3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid

C12H14N2O4S2 — CID 14319729

IUPAC3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)NS(=O)(=O)Nc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H14N2O4S2/c1-7(2)13-20(17,18)14-10-8-5-3-4-6-9(8)19-11(10)12(15)16/h3-7,13-14H,1-2H3,(H,15,16)
InChIKeyMKFFEXLXNZCVOJ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.25
Rot. Bonds5

About 3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid

3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid (PubChem CID 14319729) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid
PubChem CID14319729
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)NS(=O)(=O)Nc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C12H14N2O4S2/c1-7(2)13-20(17,18)14-10-8-5-3-4-6-9(8)19-11(10)12(15)16/h3-7,13-14H,1-2H3,(H,15,16)
InChIKeyMKFFEXLXNZCVOJ-UHFFFAOYSA-N
XLogP2.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid (CID 14319729) is 3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid is CC(C)NS(=O)(=O)Nc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid?
The InChIKey is MKFFEXLXNZCVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c1-7(2)13-20(17,18)14-10-8-5-3-4-6-9(8)19-11(10)12(15)16/h3-7,13-14H,1-2H3,(H,15,16).
What are the key properties of 3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid?
3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylsulfamoylamino)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 14319729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).