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

C31H33N3O7S — CID 156638293

IUPAC3-(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
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C2(C(C)=O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C31H33N3O7S/c1-17-25-28(36)34(31(10-11-31)18(2)35)30(37)33(29(25)42-26(17)27-32-12-13-39-27)16-24(22-6-4-5-7-23(22)38-3)41-21-14-19-8-9-20(15-21)40-19/h4-7,12-13,19-21,24H,8-11,14-16H2,1-3H3/t19-,20+,21?,24-/m0/s1
InChIKeyIEOLPDHXUAZNRO-JZVYOAODSA-N
MW591.69 g/mol
LogP4.74
Rot. Bonds9

About 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

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 (PubChem CID 156638293) has the molecular formula C31H33N3O7S and a molecular weight of 591.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID156638293
Molecular FormulaC31H33N3O7S
Molecular Weight591.69 g/mol
Exact Mass591.20
IUPAC Name3-(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
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C2(C(C)=O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C31H33N3O7S/c1-17-25-28(36)34(31(10-11-31)18(2)35)30(37)33(29(25)42-26(17)27-32-12-13-39-27)16-24(22-6-4-5-7-23(22)38-3)41-21-14-19-8-9-20(15-21)40-19/h4-7,12-13,19-21,24H,8-11,14-16H2,1-3H3/t19-,20+,21?,24-/m0/s1
InChIKeyIEOLPDHXUAZNRO-JZVYOAODSA-N
XLogP4.74
TPSA114.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 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

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
1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclobutane-1-carboxamide
CID 153490106
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
(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
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
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-[[(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
3-tert-butyl-1-[2-[(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 170141667

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1[C@H](Cn1c(=O)n(C2(C(C)=O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC[C@@H](C1)O2.
What is the InChIKey of 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?
The InChIKey is IEOLPDHXUAZNRO-JZVYOAODSA-N. The full InChI is InChI=1S/C31H33N3O7S/c1-17-25-28(36)34(31(10-11-31)18(2)35)30(37)33(29(25)42-26(17)27-32-12-13-39-27)16-24(22-6-4-5-7-23(22)38-3)41-21-14-19-8-9-20(15-21)40-19/h4-7,12-13,19-21,24H,8-11,14-16H2,1-3H3/t19-,20+,21?,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 591.69 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156638293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).