2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene

C21H16O2S — CID 11163371

IUPAC2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2Oc2ccccc2)cc1
InChIInChI=1S/C21H16O2S/c1-22-16-13-11-15(12-14-16)21-20(23-17-7-3-2-4-8-17)18-9-5-6-10-19(18)24-21/h2-14H,1H3
InChIKeyMBYFMALQYBCKHQ-UHFFFAOYSA-N
MW332.42 g/mol
LogP6.37
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene

2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene (PubChem CID 11163371) has the molecular formula C21H16O2S and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene
PubChem CID11163371
Molecular FormulaC21H16O2S
Molecular Weight332.42 g/mol
Exact Mass332.09
IUPAC Name2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2Oc2ccccc2)cc1
InChIInChI=1S/C21H16O2S/c1-22-16-13-11-15(12-14-16)21-20(23-17-7-3-2-4-8-17)18-9-5-6-10-19(18)24-21/h2-14H,1H3
InChIKeyMBYFMALQYBCKHQ-UHFFFAOYSA-N
XLogP6.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene?
The IUPAC name of 2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene (CID 11163371) is 2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene?
The canonical SMILES for 2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene is COc1ccc(-c2sc3ccccc3c2Oc2ccccc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene?
The InChIKey is MBYFMALQYBCKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2S/c1-22-16-13-11-15(12-14-16)21-20(23-17-7-3-2-4-8-17)18-9-5-6-10-19(18)24-21/h2-14H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene?
2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene has a molecular weight of 332.42 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-phenoxy-1-benzothiophene is sourced from PubChem (CID 11163371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).