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

C33H39N3O8S2 — CID 162041791

IUPAC1-[(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
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(C#N)sc21)OC1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C33H39N3O8S2/c1-19-26(16-34)45-30-28(19)29(38)36(32(2,3)27(37)18-46(40,41)33(4)12-13-33)31(39)35(30)17-25(23-8-6-7-9-24(23)42-5)44-22-14-20-10-11-21(15-22)43-20/h6-9,20-22,25H,10-15,17-18H2,1-5H3/t20-,21+,22?,25-/m0/s1
InChIKeyRJDPPAGWGQTRHP-CZFGEVDDSA-N
MW669.82 g/mol
LogP4.15
Rot. Bonds11

About 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

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 (PubChem CID 162041791) has the molecular formula C33H39N3O8S2 and a molecular weight of 669.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID162041791
Molecular FormulaC33H39N3O8S2
Molecular Weight669.82 g/mol
Exact Mass669.22
IUPAC Name1-[(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
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(C#N)sc21)OC1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C33H39N3O8S2/c1-19-26(16-34)45-30-28(19)29(38)36(32(2,3)27(37)18-46(40,41)33(4)12-13-33)31(39)35(30)17-25(23-8-6-7-9-24(23)42-5)44-22-14-20-10-11-21(15-22)43-20/h6-9,20-22,25H,10-15,17-18H2,1-5H3/t20-,21+,22?,25-/m0/s1
InChIKeyRJDPPAGWGQTRHP-CZFGEVDDSA-N
XLogP4.15
TPSA146.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
2-[6-cyano-1-[(2R)-2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 159286561
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
2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(1-methylcyclopropyl)sulfonylpropanamide;molecular hydrogen
CID 156638334
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
tert-butyl 1-[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)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;tert-butyl 1-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate;(2R)-2-(2-methoxyphenyl)-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanol;1-[(2R)-2-(2-methoxyphenyl)-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[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)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
CID 159205213
3-[1-(2-tert-butylsulfonylacetyl)cyclopropyl]-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-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-tert-butylsulfonyl-2-methyl-3-oxobutan-2-yl)-1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-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;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-[1-[2-(1-methylcyclopropyl)sulfonylacetyl]cyclopropyl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-3-(2-methyl-3-oxo-4-pyridin-2-ylsulfonylbutan-2-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 158188600
(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
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-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-(2-methylbutan-2-ylsulfonyl)propanamide
CID 166157815
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(C#N)sc21)OC1C[C@H]2CC[C@@H](C1)O2.
What is the InChIKey of 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?
The InChIKey is RJDPPAGWGQTRHP-CZFGEVDDSA-N. The full InChI is InChI=1S/C33H39N3O8S2/c1-19-26(16-34)45-30-28(19)29(38)36(32(2,3)27(37)18-46(40,41)33(4)12-13-33)31(39)35(30)17-25(23-8-6-7-9-24(23)42-5)44-22-14-20-10-11-21(15-22)43-20/h6-9,20-22,25H,10-15,17-18H2,1-5H3/t20-,21+,22?,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 669.82 g/mol, XLogP of 4.15, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162041791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).