7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene

C13H7Br2ClS2 — CID 81148280

IUPAC7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene
SMILESClc1ccsc1C(Br)c1csc2c(Br)cccc12
InChIInChI=1S/C13H7Br2ClS2/c14-9-3-1-2-7-8(6-18-12(7)9)11(15)13-10(16)4-5-17-13/h1-6,11H
InChIKeyCXJQHIYRUVAWBA-UHFFFAOYSA-N
MW422.59 g/mol
LogP6.86
Rot. Bonds2

About 7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene

7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene (PubChem CID 81148280) has the molecular formula C13H7Br2ClS2 and a molecular weight of 422.59 g/mol. Its IUPAC name is 7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene
PubChem CID81148280
Molecular FormulaC13H7Br2ClS2
Molecular Weight422.59 g/mol
Exact Mass419.80
IUPAC Name7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene
SMILESClc1ccsc1C(Br)c1csc2c(Br)cccc12
InChIInChI=1S/C13H7Br2ClS2/c14-9-3-1-2-7-8(6-18-12(7)9)11(15)13-10(16)4-5-17-13/h1-6,11H
InChIKeyCXJQHIYRUVAWBA-UHFFFAOYSA-N
XLogP6.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene?
The IUPAC name of 7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene (CID 81148280) is 7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene?
The canonical SMILES for 7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene is Clc1ccsc1C(Br)c1csc2c(Br)cccc12.
What is the InChIKey of 7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene?
The InChIKey is CXJQHIYRUVAWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2ClS2/c14-9-3-1-2-7-8(6-18-12(7)9)11(15)13-10(16)4-5-17-13/h1-6,11H.
What are the key properties of 7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene?
7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene has a molecular weight of 422.59 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[bromo-(3-chlorothiophen-2-yl)methyl]-1-benzothiophene is sourced from PubChem (CID 81148280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).