ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

C31H34FNO5S — CID 167606444

About ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 167606444) has the molecular formula C31H34FNO5S and a molecular weight of 551.68 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
• PubChem CID: 167606444
• Molecular Formula: C31H34FNO5S
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.21
• IUPAC Name: ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CC[S@](=O)C(C)(C)C)c2F)c2occc2c1
• InChI: InChI=1S/C31H34FNO5S/c1-6-36-28(34)18-22-8-7-20(2)15-27(22)38-19-21-16-23-10-13-37-30(23)25(17-21)24-9-12-33-26(29(24)32)11-14-39(35)31(3,4)5/h7-10,12-13,15-17H,6,11,14,18-19H2,1-5H3/t39-/m0/s1
• InChIKey: IXKFSKPMGPQFIN-KDXMTYKHSA-N
• XLogP: 6.72
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (CID 167606444) is ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CC[S@](=O)C(C)(C)C)c2F)c2occc2c1.

What is the InChIKey of ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

The InChIKey is IXKFSKPMGPQFIN-KDXMTYKHSA-N. The full InChI is InChI=1S/C31H34FNO5S/c1-6-36-28(34)18-22-8-7-20(2)15-27(22)38-19-21-16-23-10-13-37-30(23)25(17-21)24-9-12-33-26(29(24)32)11-14-39(35)31(3,4)5/h7-10,12-13,15-17H,6,11,14,18-19H2,1-5H3/t39-/m0/s1.

What are the key properties of ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 551.68 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-[2-[2-[(S)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 167606444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).