2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one

C16H13BrF3N3OS — CID 145017721

IUPAC2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
SMILESCCSc1cc(Br)cnc1-c1nc2c(n1C)C(=O)CC(C(F)(F)F)=C2
InChIInChI=1S/C16H13BrF3N3OS/c1-3-25-12-6-9(17)7-21-13(12)15-22-10-4-8(16(18,19)20)5-11(24)14(10)23(15)2/h4,6-7H,3,5H2,1-2H3
InChIKeyXMVXNYXZKQBFRK-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.89
Rot. Bonds3

About 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one

2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one (PubChem CID 145017721) has the molecular formula C16H13BrF3N3OS and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
PubChem CID145017721
Molecular FormulaC16H13BrF3N3OS
Molecular Weight432.27 g/mol
Exact Mass430.99
IUPAC Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
SMILESCCSc1cc(Br)cnc1-c1nc2c(n1C)C(=O)CC(C(F)(F)F)=C2
InChIInChI=1S/C16H13BrF3N3OS/c1-3-25-12-6-9(17)7-21-13(12)15-22-10-4-8(16(18,19)20)5-11(24)14(10)23(15)2/h4,6-7H,3,5H2,1-2H3
InChIKeyXMVXNYXZKQBFRK-UHFFFAOYSA-N
XLogP4.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
The IUPAC name of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one (CID 145017721) is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
The canonical SMILES for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one is CCSc1cc(Br)cnc1-c1nc2c(n1C)C(=O)CC(C(F)(F)F)=C2.
What is the InChIKey of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
The InChIKey is XMVXNYXZKQBFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N3OS/c1-3-25-12-6-9(17)7-21-13(12)15-22-10-4-8(16(18,19)20)5-11(24)14(10)23(15)2/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one has a molecular weight of 432.27 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one is sourced from PubChem (CID 145017721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).