2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole

C23H23N3OS — CID 70472127

IUPAC2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole
SMILESCCc1cnc(CSc2nc3cc(C)c(C)cc3[nH]2)cc1Oc1ccccc1
InChIInChI=1S/C23H23N3OS/c1-4-17-13-24-18(12-22(17)27-19-8-6-5-7-9-19)14-28-23-25-20-10-15(2)16(3)11-21(20)26-23/h5-13H,4,14H2,1-3H3,(H,25,26)
InChIKeySUZGDZVCJDOYKT-UHFFFAOYSA-N
MW389.52 g/mol
LogP6.22
Rot. Bonds6

About 2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole

2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole (PubChem CID 70472127) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole
PubChem CID70472127
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole
SMILESCCc1cnc(CSc2nc3cc(C)c(C)cc3[nH]2)cc1Oc1ccccc1
InChIInChI=1S/C23H23N3OS/c1-4-17-13-24-18(12-22(17)27-19-8-6-5-7-9-19)14-28-23-25-20-10-15(2)16(3)11-21(20)26-23/h5-13H,4,14H2,1-3H3,(H,25,26)
InChIKeySUZGDZVCJDOYKT-UHFFFAOYSA-N
XLogP6.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole (CID 70472127) is 2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole is CCc1cnc(CSc2nc3cc(C)c(C)cc3[nH]2)cc1Oc1ccccc1.
What is the InChIKey of 2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole?
The InChIKey is SUZGDZVCJDOYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-4-17-13-24-18(12-22(17)27-19-8-6-5-7-9-19)14-28-23-25-20-10-15(2)16(3)11-21(20)26-23/h5-13H,4,14H2,1-3H3,(H,25,26).
What are the key properties of 2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole?
2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole has a molecular weight of 389.52 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-4-phenoxy-2-pyridinyl)methylsulfanyl]-5,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 70472127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).