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

C15H12BrClO2S2 — CID 105057143

IUPAC5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene
SMILESCOc1cc(C(Cl)c2cc3sccc3s2)c(OC)cc1Br
InChIInChI=1S/C15H12BrClO2S2/c1-18-10-6-9(16)11(19-2)5-8(10)15(17)14-7-13-12(21-14)3-4-20-13/h3-7,15H,1-2H3
InChIKeyKUWKTMTWONFVRW-UHFFFAOYSA-N
MW403.75 g/mol
LogP6.07
Rot. Bonds4

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

5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene (PubChem CID 105057143) has the molecular formula C15H12BrClO2S2 and a molecular weight of 403.75 g/mol. Its IUPAC name is 5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene
PubChem CID105057143
Molecular FormulaC15H12BrClO2S2
Molecular Weight403.75 g/mol
Exact Mass401.92
IUPAC Name5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene
SMILESCOc1cc(C(Cl)c2cc3sccc3s2)c(OC)cc1Br
InChIInChI=1S/C15H12BrClO2S2/c1-18-10-6-9(16)11(19-2)5-8(10)15(17)14-7-13-12(21-14)3-4-20-13/h3-7,15H,1-2H3
InChIKeyKUWKTMTWONFVRW-UHFFFAOYSA-N
XLogP6.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.75
LogP ≤ 56.07
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-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80738911
5-[(2-bromo-4-methoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene
CID 80745520
2-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]-4-methoxythiophene
CID 105057182
5-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 103396524
1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 105057222
2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]thiophene
CID 61085407
7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene
CID 81128259
5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745040
(5-chloro-2-methoxyphenyl)-thieno[3,2-b]thiophen-5-ylmethanol
CID 104546249
5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene
CID 80744734
(S)-(4-bromo-2,5-dimethoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171214723
2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
CID 80538678

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene?
The IUPAC name of 5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene (CID 105057143) is 5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene.
What is the SMILES notation for 5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene?
The canonical SMILES for 5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene is COc1cc(C(Cl)c2cc3sccc3s2)c(OC)cc1Br.
What is the InChIKey of 5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene?
The InChIKey is KUWKTMTWONFVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO2S2/c1-18-10-6-9(16)11(19-2)5-8(10)15(17)14-7-13-12(21-14)3-4-20-13/h3-7,15H,1-2H3.
What are the key properties of 5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene?
5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene has a molecular weight of 403.75 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene is sourced from PubChem (CID 105057143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).