O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate

C27H27FN2O3S — CID 156570125

About O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate

O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate (PubChem CID 156570125) has the molecular formula C27H27FN2O3S and a molecular weight of 478.59 g/mol. Its IUPAC name is O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate.

Molecular Properties

• Compound Name: O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate
• PubChem CID: 156570125
• Molecular Formula: C27H27FN2O3S
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.17
• IUPAC Name: O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate
• SMILES: CCOC(=S)Cc1cc(C)c(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1
• InChI: InChI=1S/C27H27FN2O3S/c1-4-31-25(34)13-20-9-16(2)17(3)10-24(20)33-15-18-11-19-6-8-32-27(19)22(12-18)21-5-7-30-23(14-29)26(21)28/h5-12H,4,13-15,29H2,1-3H3
• InChIKey: BHQVXACZIOOHRO-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 70.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate?

The IUPAC name of O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate (CID 156570125) is O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate.

What is the SMILES notation for O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate?

The canonical SMILES for O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate is CCOC(=S)Cc1cc(C)c(C)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.

What is the InChIKey of O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate?

The InChIKey is BHQVXACZIOOHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3S/c1-4-31-25(34)13-20-9-16(2)17(3)10-24(20)33-15-18-11-19-6-8-32-27(19)22(12-18)21-5-7-30-23(14-29)26(21)28/h5-12H,4,13-15,29H2,1-3H3.

What are the key properties of O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate?

O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate has a molecular weight of 478.59 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for O-ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]ethanethioate is sourced from PubChem (CID 156570125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).