ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate

C32H36FNO5S — CID 156724650

About ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate

ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate (PubChem CID 156724650) has the molecular formula C32H36FNO5S and a molecular weight of 565.71 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
• PubChem CID: 156724650
• Molecular Formula: C32H36FNO5S
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.23
• IUPAC Name: ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(OC)cc1OCc1cc(-c2cccc(C(CF)NSC(C)(C)C)c2)c2occc2c1
• InChI: InChI=1S/C32H36FNO5S/c1-6-37-30(35)17-24-10-11-26(36-5)18-29(24)39-20-21-14-25-12-13-38-31(25)27(15-21)22-8-7-9-23(16-22)28(19-33)34-40-32(2,3)4/h7-16,18,28,34H,6,17,19-20H2,1-5H3
• InChIKey: MUXMOKIPIYZJRZ-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 69.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate (CID 156724650) is ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)cc1OCc1cc(-c2cccc(C(CF)NSC(C)(C)C)c2)c2occc2c1.

What is the InChIKey of ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?

The InChIKey is MUXMOKIPIYZJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FNO5S/c1-6-37-30(35)17-24-10-11-26(36-5)18-29(24)39-20-21-14-25-12-13-38-31(25)27(15-21)22-8-7-9-23(16-22)28(19-33)34-40-32(2,3)4/h7-16,18,28,34H,6,17,19-20H2,1-5H3.

What are the key properties of ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?

ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate has a molecular weight of 565.71 g/mol, XLogP of 7.84, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-[3-[1-(tert-butylsulfanylamino)-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 156724650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).