5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole

C22H16O3S — CID 24818800

IUPAC5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole
SMILESCOc1ccccc1-c1sc2ccccc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16O3S/c1-23-17-8-4-2-6-15(17)22-21(16-7-3-5-9-20(16)26-22)14-10-11-18-19(12-14)25-13-24-18/h2-12H,13H2,1H3
InChIKeyVVQZYZLPVUYCES-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.97
Rot. Bonds3

About 5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole

5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole (PubChem CID 24818800) has the molecular formula C22H16O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is 5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole
PubChem CID24818800
Molecular FormulaC22H16O3S
Molecular Weight360.43 g/mol
Exact Mass360.08
IUPAC Name5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole
SMILESCOc1ccccc1-c1sc2ccccc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16O3S/c1-23-17-8-4-2-6-15(17)22-21(16-7-3-5-9-20(16)26-22)14-10-11-18-19(12-14)25-13-24-18/h2-12H,13H2,1H3
InChIKeyVVQZYZLPVUYCES-UHFFFAOYSA-N
XLogP5.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole?
The IUPAC name of 5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole (CID 24818800) is 5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole is COc1ccccc1-c1sc2ccccc2c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole?
The InChIKey is VVQZYZLPVUYCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3S/c1-23-17-8-4-2-6-15(17)22-21(16-7-3-5-9-20(16)26-22)14-10-11-18-19(12-14)25-13-24-18/h2-12H,13H2,1H3.
What are the key properties of 5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole?
5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole has a molecular weight of 360.43 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]-1,3-benzodioxole is sourced from PubChem (CID 24818800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).