ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate

C15H18O4S — CID 67872799

IUPACethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate
SMILESCCOC(=O)CCc1cc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C15H18O4S/c1-4-19-15(16)6-5-11-7-10-8-12(17-2)13(18-3)9-14(10)20-11/h7-9H,4-6H2,1-3H3
InChIKeyFRIZRVCOAPQYBR-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.41
Rot. Bonds6

About ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate

ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate (PubChem CID 67872799) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate
PubChem CID67872799
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Nameethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate
SMILESCCOC(=O)CCc1cc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C15H18O4S/c1-4-19-15(16)6-5-11-7-10-8-12(17-2)13(18-3)9-14(10)20-11/h7-9H,4-6H2,1-3H3
InChIKeyFRIZRVCOAPQYBR-UHFFFAOYSA-N
XLogP3.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate?
The IUPAC name of ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate (CID 67872799) is ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate?
The canonical SMILES for ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate is CCOC(=O)CCc1cc2cc(OC)c(OC)cc2s1.
What is the InChIKey of ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate?
The InChIKey is FRIZRVCOAPQYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-4-19-15(16)6-5-11-7-10-8-12(17-2)13(18-3)9-14(10)20-11/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate?
ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate has a molecular weight of 294.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)propanoate is sourced from PubChem (CID 67872799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).