2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid

C13H13NO4S — CID 79273583

IUPAC2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H13NO4S/c1-2-7-14(8-13(15)16)11-9-19(17,18)12-6-4-3-5-10(11)12/h1,3-6,11H,7-9H2,(H,15,16)
InChIKeyNOGCLUNWDMWFGV-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.53
Rot. Bonds4

About 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid

2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid (PubChem CID 79273583) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid
PubChem CID79273583
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H13NO4S/c1-2-7-14(8-13(15)16)11-9-19(17,18)12-6-4-3-5-10(11)12/h1,3-6,11H,7-9H2,(H,15,16)
InChIKeyNOGCLUNWDMWFGV-UHFFFAOYSA-N
XLogP0.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid (CID 79273583) is 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is NOGCLUNWDMWFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-2-7-14(8-13(15)16)11-9-19(17,18)12-6-4-3-5-10(11)12/h1,3-6,11H,7-9H2,(H,15,16).
What are the key properties of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid?
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 279.32 g/mol, XLogP of 0.53, 4 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)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).