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

C36H45N3O6S — CID 158935865

IUPAC1-[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
SMILESCOc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC(C)C[C@H]2C1
InChIInChI=1S/C36H45N3O6S/c1-20(2)14-29(40)36(5,6)39-33(41)30-22(4)31(32-37-12-13-44-32)46-34(30)38(35(39)42)19-28(26-10-8-9-11-27(26)43-7)45-25-17-23-15-21(3)16-24(23)18-25/h8-13,20-21,23-25,28H,14-19H2,1-7H3/t21?,23-,24+,25?,28?
InChIKeyZNRKATFUMWHQFX-KMPYWBFDSA-N
MW647.84 g/mol
LogP7.13
Rot. Bonds11

About 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

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 (PubChem CID 158935865) has the molecular formula C36H45N3O6S and a molecular weight of 647.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158935865
Molecular FormulaC36H45N3O6S
Molecular Weight647.84 g/mol
Exact Mass647.30
IUPAC Name1-[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
SMILESCOc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC(C)C[C@H]2C1
InChIInChI=1S/C36H45N3O6S/c1-20(2)14-29(40)36(5,6)39-33(41)30-22(4)31(32-37-12-13-44-32)46-34(30)38(35(39)42)19-28(26-10-8-9-11-27(26)43-7)45-25-17-23-15-21(3)16-24(23)18-25/h8-13,20-21,23-25,28H,14-19H2,1-7H3/t21?,23-,24+,25?,28?
InChIKeyZNRKATFUMWHQFX-KMPYWBFDSA-N
XLogP7.13
TPSA105.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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-[(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
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
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-[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
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
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-[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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-c3ncco3)sc21)OC1C[C@H]2CC(C)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is ZNRKATFUMWHQFX-KMPYWBFDSA-N. The full InChI is InChI=1S/C36H45N3O6S/c1-20(2)14-29(40)36(5,6)39-33(41)30-22(4)31(32-37-12-13-44-32)46-34(30)38(35(39)42)19-28(26-10-8-9-11-27(26)43-7)45-25-17-23-15-21(3)16-24(23)18-25/h8-13,20-21,23-25,28H,14-19H2,1-7H3/t21?,23-,24+,25?,28?.
What are the key properties of 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?
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 has a molecular weight of 647.84 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158935865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).