2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane

C17H14O2S — CID 11616155

IUPAC2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane
SMILESCOc1ccc(-c2cccc3ccsc23)c(C2CO2)c1
InChIInChI=1S/C17H14O2S/c1-18-12-5-6-13(15(9-12)16-10-19-16)14-4-2-3-11-7-8-20-17(11)14/h2-9,16H,10H2,1H3
InChIKeyDWNGLNZPBNQZNS-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.65
Rot. Bonds3

About 2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane

2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane (PubChem CID 11616155) has the molecular formula C17H14O2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane.

Molecular Properties

Compound Name2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane
PubChem CID11616155
Molecular FormulaC17H14O2S
Molecular Weight282.36 g/mol
Exact Mass282.07
IUPAC Name2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane
SMILESCOc1ccc(-c2cccc3ccsc23)c(C2CO2)c1
InChIInChI=1S/C17H14O2S/c1-18-12-5-6-13(15(9-12)16-10-19-16)14-4-2-3-11-7-8-20-17(11)14/h2-9,16H,10H2,1H3
InChIKeyDWNGLNZPBNQZNS-UHFFFAOYSA-N
XLogP4.65
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane?
The IUPAC name of 2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane (CID 11616155) is 2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane.
What is the SMILES notation for 2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane?
The canonical SMILES for 2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane is COc1ccc(-c2cccc3ccsc23)c(C2CO2)c1.
What is the InChIKey of 2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane?
The InChIKey is DWNGLNZPBNQZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2S/c1-18-12-5-6-13(15(9-12)16-10-19-16)14-4-2-3-11-7-8-20-17(11)14/h2-9,16H,10H2,1H3.
What are the key properties of 2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane?
2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane has a molecular weight of 282.36 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzothiophen-7-yl)-5-methoxyphenyl]oxirane is sourced from PubChem (CID 11616155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).