3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C35H39F2N3O9S2 — CID 158114230

IUPAC3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C2(C(F)F)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C35H39F2N3O9S2/c1-19-27-30(42)40(34(2,3)26(41)18-51(44,45)35(11-12-35)32(36)37)33(43)39(31(27)50-28(19)29-38-13-14-47-29)17-25(23-7-5-6-8-24(23)46-4)49-22-15-20-9-10-21(16-22)48-20/h5-8,13-14,20-22,25,32H,9-12,15-18H2,1-4H3/t20-,21+,22?,25-/m0/s1
InChIKeyHVOVAPPXQSOVPY-CZFGEVDDSA-N
MW747.84 g/mol
LogP5.18
Rot. Bonds13

About 3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 158114230) has the molecular formula C35H39F2N3O9S2 and a molecular weight of 747.84 g/mol. Its IUPAC name is 3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID158114230
Molecular FormulaC35H39F2N3O9S2
Molecular Weight747.84 g/mol
Exact Mass747.21
IUPAC Name3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C2(C(F)F)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C35H39F2N3O9S2/c1-19-27-30(42)40(34(2,3)26(41)18-51(44,45)35(11-12-35)32(36)37)33(43)39(31(27)50-28(19)29-38-13-14-47-29)17-25(23-7-5-6-8-24(23)46-4)49-22-15-20-9-10-21(16-22)48-20/h5-8,13-14,20-22,25,32H,9-12,15-18H2,1-4H3/t20-,21+,22?,25-/m0/s1
InChIKeyHVOVAPPXQSOVPY-CZFGEVDDSA-N
XLogP5.18
TPSA148.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.84
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxobutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 156638315
3-(1-acetylcyclopropyl)-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 156638293
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[[(1R,5R)-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-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide
CID 156625236
1-[2-[[(3aR,6aS)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 158935865
tert-butyl 2-[1-[2-[[(3aS,6aR)-5-methylsulfonyloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
CID 135240035
2-[1-[(2R)-2-[[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[[(3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;bis(2-[1-[(2S)-2-[[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid)
CID 167686222
(2S)-N-tert-butylsulfonyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-[[(1R,5R)-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]propanamide
CID 156625241
bis(2-[1-[(2R)-2-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid);2-[1-[(2R)-2-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 167616658
2-[1-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 160607571
2-[1-[2-[[(3aR,6aS)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 135259391
2-[1-[2-[[(3aR)-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 159208537
1-[(2R)-2-(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]-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonitrile
CID 162041791

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 158114230) is 3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C2(C(F)F)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.
What is the InChIKey of 3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is HVOVAPPXQSOVPY-CZFGEVDDSA-N. The full InChI is InChI=1S/C35H39F2N3O9S2/c1-19-27-30(42)40(34(2,3)26(41)18-51(44,45)35(11-12-35)32(36)37)33(43)39(31(27)50-28(19)29-38-13-14-47-29)17-25(23-7-5-6-8-24(23)46-4)49-22-15-20-9-10-21(16-22)48-20/h5-8,13-14,20-22,25,32H,9-12,15-18H2,1-4H3/t20-,21+,22?,25-/m0/s1.
What are the key properties of 3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 747.84 g/mol, XLogP of 5.18, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(difluoromethyl)cyclopropyl]sulfonyl-2-methyl-3-oxobutan-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158114230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).