3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene

C16H13IO2S — CID 11326918

IUPAC3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2I)cc1
InChIInChI=1S/C16H13IO2S/c1-18-11-5-3-10(4-6-11)16-15(17)13-8-7-12(19-2)9-14(13)20-16/h3-9H,1-2H3
InChIKeySFGIMVXHXNOGSF-UHFFFAOYSA-N
MW396.25 g/mol
LogP5.19
Rot. Bonds3

About 3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene

3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene (PubChem CID 11326918) has the molecular formula C16H13IO2S and a molecular weight of 396.25 g/mol. Its IUPAC name is 3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene.

Molecular Properties

Compound Name3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
PubChem CID11326918
Molecular FormulaC16H13IO2S
Molecular Weight396.25 g/mol
Exact Mass395.97
IUPAC Name3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2I)cc1
InChIInChI=1S/C16H13IO2S/c1-18-11-5-3-10(4-6-11)16-15(17)13-8-7-12(19-2)9-14(13)20-16/h3-9H,1-2H3
InChIKeySFGIMVXHXNOGSF-UHFFFAOYSA-N
XLogP5.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
The IUPAC name of 3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene (CID 11326918) is 3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene.
What is the SMILES notation for 3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
The canonical SMILES for 3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene is COc1ccc(-c2sc3cc(OC)ccc3c2I)cc1.
What is the InChIKey of 3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
The InChIKey is SFGIMVXHXNOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IO2S/c1-18-11-5-3-10(4-6-11)16-15(17)13-8-7-12(19-2)9-14(13)20-16/h3-9H,1-2H3.
What are the key properties of 3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene?
3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene has a molecular weight of 396.25 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene is sourced from PubChem (CID 11326918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).