1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one

C23H22N4O2S — CID 46304850

IUPAC1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(C(=O)CSc3cc(-c4ccccc4)ncn3)ccc21
InChIInChI=1S/C23H22N4O2S/c1-3-26-19-11-10-17(12-20(19)27(4-2)23(26)29)21(28)14-30-22-13-18(24-15-25-22)16-8-6-5-7-9-16/h5-13,15H,3-4,14H2,1-2H3
InChIKeyHRPUHERYOQPPSU-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.27
Rot. Bonds7

About 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one

1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one (PubChem CID 46304850) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one
PubChem CID46304850
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(C(=O)CSc3cc(-c4ccccc4)ncn3)ccc21
InChIInChI=1S/C23H22N4O2S/c1-3-26-19-11-10-17(12-20(19)27(4-2)23(26)29)21(28)14-30-22-13-18(24-15-25-22)16-8-6-5-7-9-16/h5-13,15H,3-4,14H2,1-2H3
InChIKeyHRPUHERYOQPPSU-UHFFFAOYSA-N
XLogP4.27
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one?
The IUPAC name of 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one (CID 46304850) is 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one?
The canonical SMILES for 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one is CCn1c(=O)n(CC)c2cc(C(=O)CSc3cc(-c4ccccc4)ncn3)ccc21.
What is the InChIKey of 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one?
The InChIKey is HRPUHERYOQPPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-3-26-19-11-10-17(12-20(19)27(4-2)23(26)29)21(28)14-30-22-13-18(24-15-25-22)16-8-6-5-7-9-16/h5-13,15H,3-4,14H2,1-2H3.
What are the key properties of 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one?
1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one has a molecular weight of 418.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]benzimidazol-2-one is sourced from PubChem (CID 46304850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).