5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole

C15H12BrFN2S — CID 79599466

IUPAC5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole
SMILESFc1cc2[nH]c(-c3cc4c(s3)CCCC4)nc2cc1Br
InChIInChI=1S/C15H12BrFN2S/c16-9-6-11-12(7-10(9)17)19-15(18-11)14-5-8-3-1-2-4-13(8)20-14/h5-7H,1-4H2,(H,18,19)
InChIKeyKFYYVCHHVYYDLB-UHFFFAOYSA-N
MW351.24 g/mol
LogP5.07
Rot. Bonds1

About 5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole

5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole (PubChem CID 79599466) has the molecular formula C15H12BrFN2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole
PubChem CID79599466
Molecular FormulaC15H12BrFN2S
Molecular Weight351.24 g/mol
Exact Mass349.99
IUPAC Name5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole
SMILESFc1cc2[nH]c(-c3cc4c(s3)CCCC4)nc2cc1Br
InChIInChI=1S/C15H12BrFN2S/c16-9-6-11-12(7-10(9)17)19-15(18-11)14-5-8-3-1-2-4-13(8)20-14/h5-7H,1-4H2,(H,18,19)
InChIKeyKFYYVCHHVYYDLB-UHFFFAOYSA-N
XLogP5.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.24
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole?
The IUPAC name of 5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole (CID 79599466) is 5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole.
What is the SMILES notation for 5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole?
The canonical SMILES for 5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole is Fc1cc2[nH]c(-c3cc4c(s3)CCCC4)nc2cc1Br.
What is the InChIKey of 5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole?
The InChIKey is KFYYVCHHVYYDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2S/c16-9-6-11-12(7-10(9)17)19-15(18-11)14-5-8-3-1-2-4-13(8)20-14/h5-7H,1-4H2,(H,18,19).
What are the key properties of 5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole?
5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole has a molecular weight of 351.24 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole is sourced from PubChem (CID 79599466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).