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

C15H20O4S — CID 83985603

IUPACmethyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate
SMILESCOC(=O)C(C)Cc1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C15H20O4S/c1-10(14(16)17-2)8-11-9-12-13(20-11)4-3-5-15(12)18-6-7-19-15/h9-10H,3-8H2,1-2H3
InChIKeyKLEXTLKNIAZPIN-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.64
Rot. Bonds3

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

methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate (PubChem CID 83985603) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate
PubChem CID83985603
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namemethyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate
SMILESCOC(=O)C(C)Cc1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C15H20O4S/c1-10(14(16)17-2)8-11-9-12-13(20-11)4-3-5-15(12)18-6-7-19-15/h9-10H,3-8H2,1-2H3
InChIKeyKLEXTLKNIAZPIN-UHFFFAOYSA-N
XLogP2.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate 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 methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate?
The IUPAC name of methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate (CID 83985603) is methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate.
What is the SMILES notation for methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate?
The canonical SMILES for methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate is COC(=O)C(C)Cc1cc2c(s1)CCCC21OCCO1.
What is the InChIKey of methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate?
The InChIKey is KLEXTLKNIAZPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-10(14(16)17-2)8-11-9-12-13(20-11)4-3-5-15(12)18-6-7-19-15/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate?
methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate has a molecular weight of 296.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropanoate is sourced from PubChem (CID 83985603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).