3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene

C16H13BrO2S — CID 21186567

IUPAC3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene
SMILESCOc1ccc2c(Br)c(OCc3ccccc3)sc2c1
InChIInChI=1S/C16H13BrO2S/c1-18-12-7-8-13-14(9-12)20-16(15(13)17)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyGDQDAOXRYQQHPO-UHFFFAOYSA-N
MW349.25 g/mol
LogP5.25
Rot. Bonds4

About 3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene

3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene (PubChem CID 21186567) has the molecular formula C16H13BrO2S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene
PubChem CID21186567
Molecular FormulaC16H13BrO2S
Molecular Weight349.25 g/mol
Exact Mass347.98
IUPAC Name3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene
SMILESCOc1ccc2c(Br)c(OCc3ccccc3)sc2c1
InChIInChI=1S/C16H13BrO2S/c1-18-12-7-8-13-14(9-12)20-16(15(13)17)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyGDQDAOXRYQQHPO-UHFFFAOYSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.25
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene?
The IUPAC name of 3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene (CID 21186567) is 3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene.
What is the SMILES notation for 3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene?
The canonical SMILES for 3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene is COc1ccc2c(Br)c(OCc3ccccc3)sc2c1.
What is the InChIKey of 3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene?
The InChIKey is GDQDAOXRYQQHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2S/c1-18-12-7-8-13-14(9-12)20-16(15(13)17)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene?
3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene has a molecular weight of 349.25 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methoxy-2-phenylmethoxy-1-benzothiophene is sourced from PubChem (CID 21186567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).