2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

C21H17N5S2 — CID 985472

IUPAC2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESc1cc(CSc2nc3ccccc3[nH]2)nc(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C21H17N5S2/c1-2-9-17-16(8-1)23-20(24-17)27-12-14-6-5-7-15(22-14)13-28-21-25-18-10-3-4-11-19(18)26-21/h1-11H,12-13H2,(H,23,24)(H,25,26)
InChIKeyTYMDRIURLRAWCF-UHFFFAOYSA-N
MW403.54 g/mol
LogP5.42
Rot. Bonds6

About 2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole

2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 985472) has the molecular formula C21H17N5S2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
PubChem CID985472
Molecular FormulaC21H17N5S2
Molecular Weight403.54 g/mol
Exact Mass403.09
IUPAC Name2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILESc1cc(CSc2nc3ccccc3[nH]2)nc(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C21H17N5S2/c1-2-9-17-16(8-1)23-20(24-17)27-12-14-6-5-7-15(22-14)13-28-21-25-18-10-3-4-11-19(18)26-21/h1-11H,12-13H2,(H,23,24)(H,25,26)
InChIKeyTYMDRIURLRAWCF-UHFFFAOYSA-N
XLogP5.42
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole (CID 985472) is 2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is c1cc(CSc2nc3ccccc3[nH]2)nc(CSc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is TYMDRIURLRAWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5S2/c1-2-9-17-16(8-1)23-20(24-17)27-12-14-6-5-7-15(22-14)13-28-21-25-18-10-3-4-11-19(18)26-21/h1-11H,12-13H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole?
2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 403.54 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 985472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).