tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C133H154F4N12O34S5 — CID 157310818

IUPACtert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)cc1[C@H](CO)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.Cc1c(-c2ncco2)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12
InChIInChI=1S/C35H40FN3O9S2.C34H40FN3O8S.C30H32FN3O8S.C18H21N3O5S.C16H21FO4/c1-19-28-31(41)39(34(2,3)27(40)18-50(43,44)35(4)10-11-35)33(42)38(32(28)49-29(19)30-37-12-13-46-30)17-26(24-14-20(36)6-9-25(24)45-5)48-23-15-21-7-8-22(16-23)47-21;1-18-26-29(39)38(34(5,6)31(40)46-33(2,3)4)32(41)37(30(26)47-27(18)28-36-12-13-43-28)17-25(23-14-19(35)8-11-24(23)42-7)45-22-15-20-9-10-21(16-22)44-20;1-15-23-26(35)34(30(2,3)28(36)37)29(38)33(27(23)43-24(15)25-32-9-10-40-25)14-22(20-11-16(31)5-8-21(20)39-4)42-19-12-17-6-7-18(13-19)41-17;1-9-10-13(27-11(9)12-19-7-8-25-12)20-16(24)21(14(10)22)18(5,6)15(23)26-17(2,3)4;1-19-15-5-2-10(17)6-14(15)16(9-18)21-13-7-11-3-4-12(8-13)20-11/h6,9,12-14,21-23,26H,7-8,10-11,15-18H2,1-5H3;8,11-14,20-22,25H,9-10,15-17H2,1-7H3;5,8-11,17-19,22H,6-7,12-14H2,1-4H3,(H,36,37);7-8H,1-6H3,(H,20,24);2,5-6,11-13,16,18H,3-4,7-9H2,1H3/t21-,22+,23?,26-;20-,21+,22?,25-;17-,18+,19?,22-;;11-,12+,13?,16-/m000.0/s1
InChIKeyBDACZCQHURMVEO-CCOCYUFDSA-N
MW2701.07 g/mol
LogP20.96
Rot. Bonds38

About tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 157310818) has the molecular formula C133H154F4N12O34S5 and a molecular weight of 2701.07 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Nametert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID157310818
Molecular FormulaC133H154F4N12O34S5
Molecular Weight2701.07 g/mol
Exact Mass2698.92
IUPAC Nametert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccc(F)cc1[C@H](CO)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.Cc1c(-c2ncco2)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12
InChIInChI=1S/C35H40FN3O9S2.C34H40FN3O8S.C30H32FN3O8S.C18H21N3O5S.C16H21FO4/c1-19-28-31(41)39(34(2,3)27(40)18-50(43,44)35(4)10-11-35)33(42)38(32(28)49-29(19)30-37-12-13-46-30)17-26(24-14-20(36)6-9-25(24)45-5)48-23-15-21-7-8-22(16-23)47-21;1-18-26-29(39)38(34(5,6)31(40)46-33(2,3)4)32(41)37(30(26)47-27(18)28-36-12-13-43-28)17-25(23-14-19(35)8-11-24(23)42-7)45-22-15-20-9-10-21(16-22)44-20;1-15-23-26(35)34(30(2,3)28(36)37)29(38)33(27(23)43-24(15)25-32-9-10-40-25)14-22(20-11-16(31)5-8-21(20)39-4)42-19-12-17-6-7-18(13-19)41-17;1-9-10-13(27-11(9)12-19-7-8-25-12)20-16(24)21(14(10)22)18(5,6)15(23)26-17(2,3)4;1-19-15-5-2-10(17)6-14(15)16(9-18)21-13-7-11-3-4-12(8-13)20-11/h6,9,12-14,21-23,26H,7-8,10-11,15-18H2,1-5H3;8,11-14,20-22,25H,9-10,15-17H2,1-7H3;5,8-11,17-19,22H,6-7,12-14H2,1-4H3,(H,36,37);7-8H,1-6H3,(H,20,24);2,5-6,11-13,16,18H,3-4,7-9H2,1H3/t21-,22+,23?,26-;20-,21+,22?,25-;17-,18+,19?,22-;;11-,12+,13?,16-/m000.0/s1
InChIKeyBDACZCQHURMVEO-CCOCYUFDSA-N
XLogP20.96
TPSA563.08 Ų
H-Bond Donors3
H-Bond Acceptors48
Rotatable Bonds38
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002701.07
LogP ≤ 520.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1048

Analyze tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 157310818) is tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccc(F)cc1[C@H](CO)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.Cc1c(-c2ncco2)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12.
What is the InChIKey of tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is BDACZCQHURMVEO-CCOCYUFDSA-N. The full InChI is InChI=1S/C35H40FN3O9S2.C34H40FN3O8S.C30H32FN3O8S.C18H21N3O5S.C16H21FO4/c1-19-28-31(41)39(34(2,3)27(40)18-50(43,44)35(4)10-11-35)33(42)38(32(28)49-29(19)30-37-12-13-46-30)17-26(24-14-20(36)6-9-25(24)45-5)48-23-15-21-7-8-22(16-23)47-21;1-18-26-29(39)38(34(5,6)31(40)46-33(2,3)4)32(41)37(30(26)47-27(18)28-36-12-13-43-28)17-25(23-14-19(35)8-11-24(23)42-7)45-22-15-20-9-10-21(16-22)44-20;1-15-23-26(35)34(30(2,3)28(36)37)29(38)33(27(23)43-24(15)25-32-9-10-40-25)14-22(20-11-16(31)5-8-21(20)39-4)42-19-12-17-6-7-18(13-19)41-17;1-9-10-13(27-11(9)12-19-7-8-25-12)20-16(24)21(14(10)22)18(5,6)15(23)26-17(2,3)4;1-19-15-5-2-10(17)6-14(15)16(9-18)21-13-7-11-3-4-12(8-13)20-11/h6,9,12-14,21-23,26H,7-8,10-11,15-18H2,1-5H3;8,11-14,20-22,25H,9-10,15-17H2,1-7H3;5,8-11,17-19,22H,6-7,12-14H2,1-4H3,(H,36,37);7-8H,1-6H3,(H,20,24);2,5-6,11-13,16,18H,3-4,7-9H2,1H3/t21-,22+,23?,26-;20-,21+,22?,25-;17-,18+,19?,22-;;11-,12+,13?,16-/m000.0/s1.
What are the key properties of tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 2701.07 g/mol, XLogP of 20.96, 38 rotatable bonds, 3 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]propanoate;(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[2-methyl-4-(1-methylcyclopropyl)sulfonyl-3-oxobutan-2-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 157310818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).