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

C11H13NO4S — CID 43638679

IUPAC2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
SMILESCC(NC1CS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-7(11(13)14)12-9-6-17(15,16)10-5-3-2-4-8(9)10/h2-5,7,9,12H,6H2,1H3,(H,13,14)
InChIKeyCIJQKWPLVNYBBT-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.58
Rot. Bonds3

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

2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid (PubChem CID 43638679) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
PubChem CID43638679
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
SMILESCC(NC1CS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-7(11(13)14)12-9-6-17(15,16)10-5-3-2-4-8(9)10/h2-5,7,9,12H,6H2,1H3,(H,13,14)
InChIKeyCIJQKWPLVNYBBT-UHFFFAOYSA-N
XLogP0.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-methylamino]propanoic acid
CID 55097272
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-methylbutanoic acid
CID 61129701
N-hexan-3-yl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 55033645
(2S)-2-butoxy-N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]propanamide
CID 95771982
1,1-dioxo-N-(1-thiophen-3-ylpropan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 61473437
N-butan-2-yl-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanamide
CID 61022571
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
CID 66057899
N-(1-imidazol-1-ylpropan-2-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 61479477
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethylbutanoic acid
CID 83149413
2-(9,10-dihydroanthracen-9-ylamino)propanoic acid
CID 62921269
N-cyclopentyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522825
4-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]benzamide
CID 43522924

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid?
The IUPAC name of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid (CID 43638679) is 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid is CC(NC1CS(=O)(=O)c2ccccc21)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid?
The InChIKey is CIJQKWPLVNYBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-7(11(13)14)12-9-6-17(15,16)10-5-3-2-4-8(9)10/h2-5,7,9,12H,6H2,1H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid?
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 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)amino]propanoic acid is sourced from PubChem (CID 43638679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).