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

C32H35F2NO6S — CID 159122533

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

ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate (PubChem CID 159122533) has the molecular formula C32H35F2NO6S and a molecular weight of 599.70 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
• PubChem CID: 159122533
• Molecular Formula: C32H35F2NO6S
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.22
• IUPAC Name: ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2oc(COC)cc2c1
• InChI: InChI=1S/C32H35F2NO6S/c1-6-39-29(36)16-21-7-8-23(33)17-28(21)40-18-20-13-22-15-24(19-38-5)41-31(22)26(14-20)25-9-11-35-27(30(25)34)10-12-42(37)32(2,3)4/h7-9,11,13-15,17H,6,10,12,16,18-19H2,1-5H3/t42-/m1/s1
• InChIKey: NDSXMBRWPCDTJW-HUESYALOSA-N
• XLogP: 6.69
• TPSA: 87.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate (CID 159122533) is ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2oc(COC)cc2c1.

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

The InChIKey is NDSXMBRWPCDTJW-HUESYALOSA-N. The full InChI is InChI=1S/C32H35F2NO6S/c1-6-39-29(36)16-21-7-8-23(33)17-28(21)40-18-20-13-22-15-24(19-38-5)41-31(22)26(14-20)25-9-11-35-27(30(25)34)10-12-42(37)32(2,3)4/h7-9,11,13-15,17H,6,10,12,16,18-19H2,1-5H3/t42-/m1/s1.

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

ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate has a molecular weight of 599.70 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate is sourced from PubChem (CID 159122533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).