1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one

C17H17N3OS — CID 1432812

IUPAC1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cn1
InChIInChI=1S/C17H17N3OS/c1-10-6-14-15(7-11(10)2)20-17(19-14)13-4-5-16(18-8-13)22-9-12(3)21/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyFIJUAUXILJRSJJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.92
Rot. Bonds4

About 1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one

1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one (PubChem CID 1432812) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one
PubChem CID1432812
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cn1
InChIInChI=1S/C17H17N3OS/c1-10-6-14-15(7-11(10)2)20-17(19-14)13-4-5-16(18-8-13)22-9-12(3)21/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyFIJUAUXILJRSJJ-UHFFFAOYSA-N
XLogP3.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one (CID 1432812) is 1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one is CC(=O)CSc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cn1.
What is the InChIKey of 1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one?
The InChIKey is FIJUAUXILJRSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-10-6-14-15(7-11(10)2)20-17(19-14)13-4-5-16(18-8-13)22-9-12(3)21/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one?
1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one has a molecular weight of 311.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one is sourced from PubChem (CID 1432812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).