2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine

C26H16N6S — CID 54756346

IUPAC2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine
SMILESc1cncc(-c2nc3ccc(-c4ccc5nc(-c6cc7cccnc7s6)[nH]c5c4)cc3[nH]2)c1
InChIInChI=1S/C26H16N6S/c1-4-18(14-27-9-1)24-29-19-7-5-15(11-21(19)31-24)16-6-8-20-22(12-16)32-25(30-20)23-13-17-3-2-10-28-26(17)33-23/h1-14H,(H,29,31)(H,30,32)
InChIKeyNZLUYJPRJFQQJD-UHFFFAOYSA-N
MW444.52 g/mol
LogP6.44
Rot. Bonds3

About 2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine

2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine (PubChem CID 54756346) has the molecular formula C26H16N6S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine.

Molecular Properties

Compound Name2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine
PubChem CID54756346
Molecular FormulaC26H16N6S
Molecular Weight444.52 g/mol
Exact Mass444.12
IUPAC Name2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine
SMILESc1cncc(-c2nc3ccc(-c4ccc5nc(-c6cc7cccnc7s6)[nH]c5c4)cc3[nH]2)c1
InChIInChI=1S/C26H16N6S/c1-4-18(14-27-9-1)24-29-19-7-5-15(11-21(19)31-24)16-6-8-20-22(12-16)32-25(30-20)23-13-17-3-2-10-28-26(17)33-23/h1-14H,(H,29,31)(H,30,32)
InChIKeyNZLUYJPRJFQQJD-UHFFFAOYSA-N
XLogP6.44
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine?
The IUPAC name of 2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine (CID 54756346) is 2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine.
What is the SMILES notation for 2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine?
The canonical SMILES for 2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine is c1cncc(-c2nc3ccc(-c4ccc5nc(-c6cc7cccnc7s6)[nH]c5c4)cc3[nH]2)c1.
What is the InChIKey of 2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine?
The InChIKey is NZLUYJPRJFQQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N6S/c1-4-18(14-27-9-1)24-29-19-7-5-15(11-21(19)31-24)16-6-8-20-22(12-16)32-25(30-20)23-13-17-3-2-10-28-26(17)33-23/h1-14H,(H,29,31)(H,30,32).
What are the key properties of 2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine?
2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine has a molecular weight of 444.52 g/mol, XLogP of 6.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-pyridin-3-yl-3H-benzimidazol-5-yl)-1H-benzimidazol-2-yl]thieno[2,3-b]pyridine is sourced from PubChem (CID 54756346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).