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

C13H17NO4S — CID 83985590

IUPACmethyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate
SMILESCOC(=O)C(N)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C13H17NO4S/c1-16-12(15)11(14)10-7-8-9(19-10)3-2-4-13(8)17-5-6-18-13/h7,11H,2-6,14H2,1H3
InChIKeyKHSQJYWERQRPRG-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.46
Rot. Bonds2

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

methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate (PubChem CID 83985590) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate.

Molecular Properties

Compound Namemethyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate
PubChem CID83985590
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate
SMILESCOC(=O)C(N)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C13H17NO4S/c1-16-12(15)11(14)10-7-8-9(19-10)3-2-4-13(8)17-5-6-18-13/h7,11H,2-6,14H2,1H3
InChIKeyKHSQJYWERQRPRG-UHFFFAOYSA-N
XLogP1.46
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate?
The IUPAC name of methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate (CID 83985590) is methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate.
What is the SMILES notation for methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate?
The canonical SMILES for methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate is COC(=O)C(N)c1cc2c(s1)CCCC21OCCO1.
What is the InChIKey of methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate?
The InChIKey is KHSQJYWERQRPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-16-12(15)11(14)10-7-8-9(19-10)3-2-4-13(8)17-5-6-18-13/h7,11H,2-6,14H2,1H3.
What are the key properties of methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate?
methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate has a molecular weight of 283.35 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylacetate is sourced from PubChem (CID 83985590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).