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

C31H35N3O7S — CID 156638315

IUPAC1-[(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
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(C)=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C31H35N3O7S/c1-17-25-28(36)34(31(3,4)18(2)35)30(37)33(29(25)42-26(17)27-32-12-13-39-27)16-24(22-8-6-7-9-23(22)38-5)41-21-14-19-10-11-20(15-21)40-19/h6-9,12-13,19-21,24H,10-11,14-16H2,1-5H3/t19-,20+,21?,24-/m0/s1
InChIKeyHQYPHSOFYRIZIX-JZVYOAODSA-N
MW593.70 g/mol
LogP4.99
Rot. Bonds9

About 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

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 (PubChem CID 156638315) has the molecular formula C31H35N3O7S and a molecular weight of 593.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID156638315
Molecular FormulaC31H35N3O7S
Molecular Weight593.70 g/mol
Exact Mass593.22
IUPAC Name1-[(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
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(C)=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C31H35N3O7S/c1-17-25-28(36)34(31(3,4)18(2)35)30(37)33(29(25)42-26(17)27-32-12-13-39-27)16-24(22-8-6-7-9-23(22)38-5)41-21-14-19-10-11-20(15-21)40-19/h6-9,12-13,19-21,24H,10-11,14-16H2,1-5H3/t19-,20+,21?,24-/m0/s1
InChIKeyHQYPHSOFYRIZIX-JZVYOAODSA-N
XLogP4.99
TPSA114.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-[[(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
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)-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
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-[[(3aS)-5-hydroxy-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]-N-ethyl-2-methylpropanamide
CID 135259344
(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
2-[1-[2-[[(2S,3aS,6aR)-4,5-dihydroxy-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 135240027
2-[1-[2-[(5-hydroxy-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-methyl-N-propan-2-ylpropanamide
CID 170141094
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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(C)=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.
What is the InChIKey of 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?
The InChIKey is HQYPHSOFYRIZIX-JZVYOAODSA-N. The full InChI is InChI=1S/C31H35N3O7S/c1-17-25-28(36)34(31(3,4)18(2)35)30(37)33(29(25)42-26(17)27-32-12-13-39-27)16-24(22-8-6-7-9-23(22)38-5)41-21-14-19-10-11-20(15-21)40-19/h6-9,12-13,19-21,24H,10-11,14-16H2,1-5H3/t19-,20+,21?,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 593.70 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156638315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).