5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene

C15H13BrO2S2 — CID 80745040

IUPAC5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
SMILESCOc1ccc(C(Br)c2cc3sccc3s2)cc1OC
InChIInChI=1S/C15H13BrO2S2/c1-17-10-4-3-9(7-11(10)18-2)15(16)14-8-13-12(20-14)5-6-19-13/h3-8,15H,1-2H3
InChIKeyBWUSYKUWCKLDOU-UHFFFAOYSA-N
MW369.31 g/mol
LogP5.46
Rot. Bonds4

About 5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene

5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene (PubChem CID 80745040) has the molecular formula C15H13BrO2S2 and a molecular weight of 369.31 g/mol. Its IUPAC name is 5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
PubChem CID80745040
Molecular FormulaC15H13BrO2S2
Molecular Weight369.31 g/mol
Exact Mass367.95
IUPAC Name5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
SMILESCOc1ccc(C(Br)c2cc3sccc3s2)cc1OC
InChIInChI=1S/C15H13BrO2S2/c1-17-10-4-3-9(7-11(10)18-2)15(16)14-8-13-12(20-14)5-6-19-13/h3-8,15H,1-2H3
InChIKeyBWUSYKUWCKLDOU-UHFFFAOYSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.31
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene
CID 80745931
5-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 103396524
7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80739008
5-[bromo-(2-chloro-4-methoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745326
5-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80738911
6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene
CID 80739025
5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene
CID 105057143
(5-chloro-2-methoxyphenyl)-thieno[3,2-b]thiophen-5-ylmethanol
CID 104546249
5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene
CID 65238300
1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene
CID 107980871
3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene
CID 102835860
[4-(2-methoxyethyl)phenyl]-thieno[3,2-b]thiophen-5-ylmethanol
CID 80746017

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene?
The IUPAC name of 5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene (CID 80745040) is 5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene.
What is the SMILES notation for 5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene?
The canonical SMILES for 5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene is COc1ccc(C(Br)c2cc3sccc3s2)cc1OC.
What is the InChIKey of 5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene?
The InChIKey is BWUSYKUWCKLDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2S2/c1-17-10-4-3-9(7-11(10)18-2)15(16)14-8-13-12(20-14)5-6-19-13/h3-8,15H,1-2H3.
What are the key properties of 5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene?
5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene has a molecular weight of 369.31 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene is sourced from PubChem (CID 80745040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).