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

C15H12Cl2N2S — CID 82005582

IUPAC5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole
SMILESClc1cc2nc(-c3cc4c(s3)CCCC4)[nH]c2cc1Cl
InChIInChI=1S/C15H12Cl2N2S/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)
InChIKeyIRTSDNGINFTNBD-UHFFFAOYSA-N
MW323.25 g/mol
LogP5.48
Rot. Bonds1

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

5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole (PubChem CID 82005582) has the molecular formula C15H12Cl2N2S and a molecular weight of 323.25 g/mol. Its IUPAC name is 5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole
PubChem CID82005582
Molecular FormulaC15H12Cl2N2S
Molecular Weight323.25 g/mol
Exact Mass322.01
IUPAC Name5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole
SMILESClc1cc2nc(-c3cc4c(s3)CCCC4)[nH]c2cc1Cl
InChIInChI=1S/C15H12Cl2N2S/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)
InChIKeyIRTSDNGINFTNBD-UHFFFAOYSA-N
XLogP5.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.25
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole (CID 82005582) is 5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole is Clc1cc2nc(-c3cc4c(s3)CCCC4)[nH]c2cc1Cl.
What is the InChIKey of 5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole?
The InChIKey is IRTSDNGINFTNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2S/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 5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole?
5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole has a molecular weight of 323.25 g/mol, XLogP of 5.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole is sourced from PubChem (CID 82005582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).