methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate

C16H20O5S — CID 171571767

IUPACmethyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate
SMILESCOCOc1ccc(CC(C)(OC)C(=O)OC)c2sccc12
InChIInChI=1S/C16H20O5S/c1-16(20-4,15(17)19-3)9-11-5-6-13(21-10-18-2)12-7-8-22-14(11)12/h5-8H,9-10H2,1-4H3
InChIKeyVDJSBUTWVCIWIN-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.00
Rot. Bonds7

About methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate

methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate (PubChem CID 171571767) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate
PubChem CID171571767
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Namemethyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate
SMILESCOCOc1ccc(CC(C)(OC)C(=O)OC)c2sccc12
InChIInChI=1S/C16H20O5S/c1-16(20-4,15(17)19-3)9-11-5-6-13(21-10-18-2)12-7-8-22-14(11)12/h5-8H,9-10H2,1-4H3
InChIKeyVDJSBUTWVCIWIN-UHFFFAOYSA-N
XLogP3.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate 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-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate (CID 171571767) is methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate is COCOc1ccc(CC(C)(OC)C(=O)OC)c2sccc12.
What is the InChIKey of methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate?
The InChIKey is VDJSBUTWVCIWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-16(20-4,15(17)19-3)9-11-5-6-13(21-10-18-2)12-7-8-22-14(11)12/h5-8H,9-10H2,1-4H3.
What are the key properties of methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate?
methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate has a molecular weight of 324.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3-[4-(methoxymethoxy)-1-benzothiophen-7-yl]-2-methylpropanoate is sourced from PubChem (CID 171571767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).