2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid

C11H11NO4S2 — CID 22662727

IUPAC2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12
InChIInChI=1S/C11H11NO4S2/c1-12(6-11(13)14)18(15,16)10-7-17-9-5-3-2-4-8(9)10/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeyXUJLSXLMZNREFE-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.61
Rot. Bonds4

About 2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid

2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid (PubChem CID 22662727) has the molecular formula C11H11NO4S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid
PubChem CID22662727
Molecular FormulaC11H11NO4S2
Molecular Weight285.35 g/mol
Exact Mass285.01
IUPAC Name2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12
InChIInChI=1S/C11H11NO4S2/c1-12(6-11(13)14)18(15,16)10-7-17-9-5-3-2-4-8(9)10/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeyXUJLSXLMZNREFE-UHFFFAOYSA-N
XLogP1.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid
CID 847773
2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
CID 63650829
(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid
CID 120968771
2-[(2,6-dichlorophenyl)sulfonyl-methylamino]acetic acid
CID 43091528
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane
CID 143711976
N,N-dimethyl-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide
CID 115684021
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 43374078
2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid
CID 55012787
N-prop-2-ynyl-1-benzothiophene-3-sulfonamide
CID 134943057
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748
N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 122151930

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid?
The IUPAC name of 2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid (CID 22662727) is 2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid?
The canonical SMILES for 2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid is CN(CC(=O)O)S(=O)(=O)c1csc2ccccc12.
What is the InChIKey of 2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid?
The InChIKey is XUJLSXLMZNREFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S2/c1-12(6-11(13)14)18(15,16)10-7-17-9-5-3-2-4-8(9)10/h2-5,7H,6H2,1H3,(H,13,14).
What are the key properties of 2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid?
2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid has a molecular weight of 285.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid is sourced from PubChem (CID 22662727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).