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

C30H32FNO4S2 — CID 157482871

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

ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate (PubChem CID 157482871) has the molecular formula C30H32FNO4S2 and a molecular weight of 553.72 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate
• PubChem CID: 157482871
• Molecular Formula: C30H32FNO4S2
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.18
• IUPAC Name: ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2sccc2c1
• InChI: InChI=1S/C30H32FNO4S2/c1-5-35-27(33)18-21-8-6-7-9-26(21)36-19-20-16-22-11-14-37-29(22)24(17-20)23-10-13-32-25(28(23)31)12-15-38(34)30(2,3)4/h6-11,13-14,16-17H,5,12,15,18-19H2,1-4H3/t38-/m1/s1
• InChIKey: MEWUJRIGPUFUFM-KXQOOQHDSA-N
• XLogP: 6.88
• TPSA: 65.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	6.88
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-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate (CID 157482871) is ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2sccc2c1.

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

The InChIKey is MEWUJRIGPUFUFM-KXQOOQHDSA-N. The full InChI is InChI=1S/C30H32FNO4S2/c1-5-35-27(33)18-21-8-6-7-9-26(21)36-19-20-16-22-11-14-37-29(22)24(17-20)23-10-13-32-25(28(23)31)12-15-38(34)30(2,3)4/h6-11,13-14,16-17H,5,12,15,18-19H2,1-4H3/t38-/m1/s1.

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

ethyl 2-[2-[[7-[2-[2-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate has a molecular weight of 553.72 g/mol, XLogP of 6.88, 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-[(R)-tert-butylsulfinyl]ethyl]-3-fluoro-4-pyridinyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 157482871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).