2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid

C13H17NO4S — CID 83985588

IUPAC2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid
SMILESNC(Cc1cc2c(s1)CCCC21OCCO1)C(=O)O
InChIInChI=1S/C13H17NO4S/c14-10(12(15)16)7-8-6-9-11(19-8)2-1-3-13(9)17-4-5-18-13/h6,10H,1-5,7,14H2,(H,15,16)
InChIKeyQBONQXPXIRMTMY-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.24
Rot. Bonds3

About 2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid

2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid (PubChem CID 83985588) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid
PubChem CID83985588
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid
SMILESNC(Cc1cc2c(s1)CCCC21OCCO1)C(=O)O
InChIInChI=1S/C13H17NO4S/c14-10(12(15)16)7-8-6-9-11(19-8)2-1-3-13(9)17-4-5-18-13/h6,10H,1-5,7,14H2,(H,15,16)
InChIKeyQBONQXPXIRMTMY-UHFFFAOYSA-N
XLogP1.24
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid?
The IUPAC name of 2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid (CID 83985588) is 2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid.
What is the SMILES notation for 2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid?
The canonical SMILES for 2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid is NC(Cc1cc2c(s1)CCCC21OCCO1)C(=O)O.
What is the InChIKey of 2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid?
The InChIKey is QBONQXPXIRMTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c14-10(12(15)16)7-8-6-9-11(19-8)2-1-3-13(9)17-4-5-18-13/h6,10H,1-5,7,14H2,(H,15,16).
What are the key properties of 2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid?
2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoic acid is sourced from PubChem (CID 83985588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).