1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one

C25H30FN3O6S — CID 165110326

IUPAC1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one
SMILESCCOc1cc(-n2c(=O)n([C@@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)ccc32)c(F)cn1
InChIInChI=1S/C25H30FN3O6S/c1-6-35-22-10-19(17(26)12-27-22)29-18-8-7-16(21(30)11-25(5)13-36(33,34)14-25)9-20(18)28(23(29)31)15(2)24(3,4)32/h7-10,12,15,32H,6,11,13-14H2,1-5H3/t15-/m0/s1
InChIKeySOHQWGOQBRCALH-HNNXBMFYSA-N
MW519.60 g/mol
LogP3.06
Rot. Bonds8

About 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one

1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one (PubChem CID 165110326) has the molecular formula C25H30FN3O6S and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one
PubChem CID165110326
Molecular FormulaC25H30FN3O6S
Molecular Weight519.60 g/mol
Exact Mass519.18
IUPAC Name1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one
SMILESCCOc1cc(-n2c(=O)n([C@@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)ccc32)c(F)cn1
InChIInChI=1S/C25H30FN3O6S/c1-6-35-22-10-19(17(26)12-27-22)29-18-8-7-16(21(30)11-25(5)13-36(33,34)14-25)9-20(18)28(23(29)31)15(2)24(3,4)32/h7-10,12,15,32H,6,11,13-14H2,1-5H3/t15-/m0/s1
InChIKeySOHQWGOQBRCALH-HNNXBMFYSA-N
XLogP3.06
TPSA120.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one?
The IUPAC name of 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one (CID 165110326) is 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one.
What is the SMILES notation for 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one?
The canonical SMILES for 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one is CCOc1cc(-n2c(=O)n([C@@H](C)C(C)(C)O)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)ccc32)c(F)cn1.
What is the InChIKey of 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one?
The InChIKey is SOHQWGOQBRCALH-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30FN3O6S/c1-6-35-22-10-19(17(26)12-27-22)29-18-8-7-16(21(30)11-25(5)13-36(33,34)14-25)9-20(18)28(23(29)31)15(2)24(3,4)32/h7-10,12,15,32H,6,11,13-14H2,1-5H3/t15-/m0/s1.
What are the key properties of 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one?
1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one has a molecular weight of 519.60 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]benzimidazol-2-one is sourced from PubChem (CID 165110326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).