ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C80H79ClFN3O13S2Si — CID 156701764

About ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 156701764) has the molecular formula C80H79ClFN3O13S2Si and a molecular weight of 1437.19 g/mol. Its IUPAC name is ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• PubChem CID: 156701764
• Molecular Formula: C80H79ClFN3O13S2Si
• Molecular Weight: 1437.19 g/mol
• Exact Mass: 1435.45
• IUPAC Name: ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
• SMILES: CCOC(=O)[C@@H](Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1nccc2sc(-c3ccc(F)cc3)c(-c3ccc(O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)COS(=O)(=O)Cc4ccccc4)c(Cl)c3C)c12
• InChI: InChI=1S/C80H79ClFN3O13S2Si/c1-11-92-78(86)70(47-55-46-63(98-101(9,10)79(3,4)5)38-40-67(55)93-48-60-42-44-83-76(85-60)66-24-18-19-25-68(66)91-8)97-77-73-71(43-45-84-77)99-75(54-26-32-59(82)33-27-54)72(73)65-39-41-69(74(81)52(65)2)96-64(50-95-100(87,88)51-53-20-14-12-15-21-53)49-94-80(56-22-16-13-17-23-56,57-28-34-61(89-6)35-29-57)58-30-36-62(90-7)37-31-58/h12-46,64,70H,11,47-51H2,1-10H3/t64-,70-/m1/s1
• InChIKey: AKZCCXUBFYGRAZ-HADBZPEHSA-N
• XLogP: 18.03
• TPSA: 182.18 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.19
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The IUPAC name of ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 156701764) is ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The canonical SMILES for ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is CCOC(=O)[C@@H](Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1OCc1ccnc(-c2ccccc2OC)n1)Oc1nccc2sc(-c3ccc(F)cc3)c(-c3ccc(O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)COS(=O)(=O)Cc4ccccc4)c(Cl)c3C)c12.

What is the InChIKey of ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

The InChIKey is AKZCCXUBFYGRAZ-HADBZPEHSA-N. The full InChI is InChI=1S/C80H79ClFN3O13S2Si/c1-11-92-78(86)70(47-55-46-63(98-101(9,10)79(3,4)5)38-40-67(55)93-48-60-42-44-83-76(85-60)66-24-18-19-25-68(66)91-8)97-77-73-71(43-45-84-77)99-75(54-26-32-59(82)33-27-54)72(73)65-39-41-69(74(81)52(65)2)96-64(50-95-100(87,88)51-53-20-14-12-15-21-53)49-94-80(56-22-16-13-17-23-56,57-28-34-61(89-6)35-29-57)58-30-36-62(90-7)37-31-58/h12-46,64,70H,11,47-51H2,1-10H3/t64-,70-/m1/s1.

What are the key properties of ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?

ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 1437.19 g/mol, XLogP of 18.03, 30 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[3-[4-[(2R)-1-benzylsulfonyloxy-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]oxy-3-chloro-2-methylphenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]oxy-3-[5-[tert-butyl(dimethyl)silyl]oxy-2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 156701764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).