2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid

C12H15NO4S — CID 55097272

IUPAC2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H15NO4S/c1-8(12(14)15)13(2)10-7-18(16,17)11-6-4-3-5-9(10)11/h3-6,8,10H,7H2,1-2H3,(H,14,15)
InChIKeyMUIMEEIOQDZUDR-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.92
Rot. Bonds3

About 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid

2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid (PubChem CID 55097272) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid
PubChem CID55097272
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H15NO4S/c1-8(12(14)15)13(2)10-7-18(16,17)11-6-4-3-5-9(10)11/h3-6,8,10H,7H2,1-2H3,(H,14,15)
InChIKeyMUIMEEIOQDZUDR-UHFFFAOYSA-N
XLogP0.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid?
The IUPAC name of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid (CID 55097272) is 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid?
The InChIKey is MUIMEEIOQDZUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(12(14)15)13(2)10-7-18(16,17)11-6-4-3-5-9(10)11/h3-6,8,10H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid?
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid is sourced from PubChem (CID 55097272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).