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

C12H15NO4S — CID 83985591

IUPAC2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid
SMILESNC(C(=O)O)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C12H15NO4S/c13-10(11(14)15)9-6-7-8(18-9)2-1-3-12(7)16-4-5-17-12/h6,10H,1-5,13H2,(H,14,15)
InChIKeyLNKPQNODZKYOHC-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.37
Rot. Bonds2

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

2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid (PubChem CID 83985591) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid.

Molecular Properties

Compound Name2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid
PubChem CID83985591
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid
SMILESNC(C(=O)O)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C12H15NO4S/c13-10(11(14)15)9-6-7-8(18-9)2-1-3-12(7)16-4-5-17-12/h6,10H,1-5,13H2,(H,14,15)
InChIKeyLNKPQNODZKYOHC-UHFFFAOYSA-N
XLogP1.37
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid?
The IUPAC name of 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid (CID 83985591) is 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid.
What is the SMILES notation for 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid?
The canonical SMILES for 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid is NC(C(=O)O)c1cc2c(s1)CCCC21OCCO1.
What is the InChIKey of 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid?
The InChIKey is LNKPQNODZKYOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c13-10(11(14)15)9-6-7-8(18-9)2-1-3-12(7)16-4-5-17-12/h6,10H,1-5,13H2,(H,14,15).
What are the key properties of 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid?
2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid has a molecular weight of 269.32 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetic acid is sourced from PubChem (CID 83985591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).