1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide

C24H29FN4O6S — CID 164735104

About 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide

1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide (PubChem CID 164735104) has the molecular formula C24H29FN4O6S and a molecular weight of 520.58 g/mol. Its IUPAC name is 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
• PubChem CID: 164735104
• Molecular Formula: C24H29FN4O6S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.18
• IUPAC Name: 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide
• SMILES: CCOc1cc(-n2c(=O)n(C(C)C(C)(C)O)c3cc(C(=O)NC4(C)CS(=O)(=O)C4)ccc32)c(F)cn1
• InChI: InChI=1S/C24H29FN4O6S/c1-6-35-20-10-18(16(25)11-26-20)29-17-8-7-15(21(30)27-24(5)12-36(33,34)13-24)9-19(17)28(22(29)31)14(2)23(3,4)32/h7-11,14,32H,6,12-13H2,1-5H3,(H,27,30)
• InChIKey: MWQQQULFMDQTKU-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 132.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide?

The IUPAC name of 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide (CID 164735104) is 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide.

What is the SMILES notation for 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide?

The canonical SMILES for 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide is CCOc1cc(-n2c(=O)n(C(C)C(C)(C)O)c3cc(C(=O)NC4(C)CS(=O)(=O)C4)ccc32)c(F)cn1.

What is the InChIKey of 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide?

The InChIKey is MWQQQULFMDQTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O6S/c1-6-35-20-10-18(16(25)11-26-20)29-17-8-7-15(21(30)27-24(5)12-36(33,34)13-24)9-19(17)28(22(29)31)14(2)23(3,4)32/h7-11,14,32H,6,12-13H2,1-5H3,(H,27,30).

What are the key properties of 1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide?

1-(2-ethoxy-5-fluoro-4-pyridinyl)-3-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 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-(3-hydroxy-3-methylbutan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-2-oxobenzimidazole-5-carboxamide is sourced from PubChem (CID 164735104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).