2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid

C16H19NO4S — CID 70254343

IUPAC2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C16H19NO4S/c18-14(10-22-11-15(19)20)17-7-5-16(6-8-17)13-4-2-1-3-12(13)9-21-16/h1-4H,5-11H2,(H,19,20)
InChIKeyZMTLSCQXRJPUGS-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.85
Rot. Bonds4

About 2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid

2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid (PubChem CID 70254343) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid
PubChem CID70254343
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C16H19NO4S/c18-14(10-22-11-15(19)20)17-7-5-16(6-8-17)13-4-2-1-3-12(13)9-21-16/h1-4H,5-11H2,(H,19,20)
InChIKeyZMTLSCQXRJPUGS-UHFFFAOYSA-N
XLogP1.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic 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-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid?
The IUPAC name of 2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid (CID 70254343) is 2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid?
The canonical SMILES for 2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid is O=C(O)CSCC(=O)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid?
The InChIKey is ZMTLSCQXRJPUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c18-14(10-22-11-15(19)20)17-7-5-16(6-8-17)13-4-2-1-3-12(13)9-21-16/h1-4H,5-11H2,(H,19,20).
What are the key properties of 2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid?
2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid has a molecular weight of 321.40 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)sulfanylacetic acid is sourced from PubChem (CID 70254343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).