1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone

C25H18N4O2S — CID 59326941

IUPAC1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESCSc1cncc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C25H18N4O2S/c1-32-19-13-17(14-26-15-19)20-5-4-12-27-25(20)31-18-10-8-16(9-11-18)23(30)24-28-21-6-2-3-7-22(21)29-24/h2-15H,1H3,(H,28,29)
InChIKeyBMWNKTHVHFZVMM-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.77
Rot. Bonds6

About 1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone

1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone (PubChem CID 59326941) has the molecular formula C25H18N4O2S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone
PubChem CID59326941
Molecular FormulaC25H18N4O2S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESCSc1cncc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C25H18N4O2S/c1-32-19-13-17(14-26-15-19)20-5-4-12-27-25(20)31-18-10-8-16(9-11-18)23(30)24-28-21-6-2-3-7-22(21)29-24/h2-15H,1H3,(H,28,29)
InChIKeyBMWNKTHVHFZVMM-UHFFFAOYSA-N
XLogP5.77
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone (CID 59326941) is 1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone is CSc1cncc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)c1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone?
The InChIKey is BMWNKTHVHFZVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O2S/c1-32-19-13-17(14-26-15-19)20-5-4-12-27-25(20)31-18-10-8-16(9-11-18)23(30)24-28-21-6-2-3-7-22(21)29-24/h2-15H,1H3,(H,28,29).
What are the key properties of 1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone?
1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone has a molecular weight of 438.51 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[[3-(5-methylsulfanyl-3-pyridinyl)-2-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 59326941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).