1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone

C13H10Br2N2OS — CID 160805678

IUPAC1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone
SMILESO=C(CBr)c1ccc(Br)s1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C7H6N2.C6H4Br2OS/c1-2-4-7-6(3-1)8-5-9-7;7-3-4(9)5-1-2-6(8)10-5/h1-5H,(H,8,9);1-2H,3H2
InChIKeySDQPRLGJBLYWPS-UHFFFAOYSA-N
MW402.11 g/mol
LogP4.65
Rot. Bonds2

About 1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone

1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone (PubChem CID 160805678) has the molecular formula C13H10Br2N2OS and a molecular weight of 402.11 g/mol. Its IUPAC name is 1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone
PubChem CID160805678
Molecular FormulaC13H10Br2N2OS
Molecular Weight402.11 g/mol
Exact Mass399.89
IUPAC Name1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone
SMILESO=C(CBr)c1ccc(Br)s1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C7H6N2.C6H4Br2OS/c1-2-4-7-6(3-1)8-5-9-7;7-3-4(9)5-1-2-6(8)10-5/h1-5H,(H,8,9);1-2H,3H2
InChIKeySDQPRLGJBLYWPS-UHFFFAOYSA-N
XLogP4.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5259880
1H-benzimidazole;methyl carbamate
CID 18504441
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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone?
The IUPAC name of 1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone (CID 160805678) is 1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone?
The canonical SMILES for 1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone is O=C(CBr)c1ccc(Br)s1.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone?
The InChIKey is SDQPRLGJBLYWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C6H4Br2OS/c1-2-4-7-6(3-1)8-5-9-7;7-3-4(9)5-1-2-6(8)10-5/h1-5H,(H,8,9);1-2H,3H2.
What are the key properties of 1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone?
1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone has a molecular weight of 402.11 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;2-bromo-1-(5-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 160805678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).