7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene

C15H8BrClS3 — CID 81128259

IUPAC7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene
SMILESClC(c1cc2sccc2s1)c1csc2c(Br)cccc12
InChIInChI=1S/C15H8BrClS3/c16-10-3-1-2-8-9(7-19-15(8)10)14(17)13-6-12-11(20-13)4-5-18-12/h1-7,14H
InChIKeyKYTNQDDGWBMBMA-UHFFFAOYSA-N
MW399.79 g/mol
LogP7.27
Rot. Bonds2

About 7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene

7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene (PubChem CID 81128259) has the molecular formula C15H8BrClS3 and a molecular weight of 399.79 g/mol. Its IUPAC name is 7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene
PubChem CID81128259
Molecular FormulaC15H8BrClS3
Molecular Weight399.79 g/mol
Exact Mass397.87
IUPAC Name7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene
SMILESClC(c1cc2sccc2s1)c1csc2c(Br)cccc12
InChIInChI=1S/C15H8BrClS3/c16-10-3-1-2-8-9(7-19-15(8)10)14(17)13-6-12-11(20-13)4-5-18-12/h1-7,14H
InChIKeyKYTNQDDGWBMBMA-UHFFFAOYSA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.79
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
7-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-1-benzothiophene
CID 81152926
7-bromo-3-[chloro-(2,4,6-trifluorophenyl)methyl]-1-benzothiophene
CID 81129145
7-bromo-3-[chloro-(3-methoxythiophen-2-yl)methyl]-1-benzothiophene
CID 81152927
5-[(2-bromo-4-methoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene
CID 80745520
5-[(4-bromo-2,5-dimethoxyphenyl)-chloromethyl]thieno[3,2-b]thiophene
CID 105057143
7-bromo-3-[chloro-(2-fluoro-3-methylphenyl)methyl]-1-benzothiophene
CID 81477216
2-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-5-methylfuran
CID 81147349
7-bromo-3-(1-chloro-2,2,2-trifluoroethyl)-1-benzothiophene
CID 81146675
7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene
CID 81148280
7-bromo-3-[chloro-(3-fluoro-4-methylphenyl)methyl]-1-benzothiophene
CID 81154172
5-[(7-bromo-1-benzothiophen-3-yl)-chloromethyl]-1,3-dihydro-2-benzofuran
CID 81128133

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene?
The IUPAC name of 7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene (CID 81128259) is 7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene?
The canonical SMILES for 7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene is ClC(c1cc2sccc2s1)c1csc2c(Br)cccc12.
What is the InChIKey of 7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene?
The InChIKey is KYTNQDDGWBMBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClS3/c16-10-3-1-2-8-9(7-19-15(8)10)14(17)13-6-12-11(20-13)4-5-18-12/h1-7,14H.
What are the key properties of 7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene?
7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene has a molecular weight of 399.79 g/mol, XLogP of 7.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-1-benzothiophene is sourced from PubChem (CID 81128259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).