2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid

C72H66F9N9O18S3 — CID 158235874

IUPAC2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OCC(F)(F)F)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OCC(F)(F)F)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OCC(F)(F)F)c1ccccc1
InChIInChI=1S/3C24H22F3N3O6S/c3*1-13-16-19(31)30(23(2,3)21(32)33)22(34)29(20(16)37-17(13)18-28-9-10-35-18)11-15(36-12-24(25,26)27)14-7-5-4-6-8-14/h3*4-10,15H,11-12H2,1-3H3,(H,32,33)/t2*15-;/m10./s1
InChIKeyGEYLDIBTBAHMMK-UIPGKBEOSA-N
MW1612.55 g/mol
LogP12.98
Rot. Bonds24

About 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid

2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 158235874) has the molecular formula C72H66F9N9O18S3 and a molecular weight of 1612.55 g/mol. Its IUPAC name is 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID158235874
Molecular FormulaC72H66F9N9O18S3
Molecular Weight1612.55 g/mol
Exact Mass1611.35
IUPAC Name2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OCC(F)(F)F)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OCC(F)(F)F)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OCC(F)(F)F)c1ccccc1
InChIInChI=1S/3C24H22F3N3O6S/c3*1-13-16-19(31)30(23(2,3)21(32)33)22(34)29(20(16)37-17(13)18-28-9-10-35-18)11-15(36-12-24(25,26)27)14-7-5-4-6-8-14/h3*4-10,15H,11-12H2,1-3H3,(H,32,33)/t2*15-;/m10./s1
InChIKeyGEYLDIBTBAHMMK-UIPGKBEOSA-N
XLogP12.98
TPSA349.68 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.55
LogP ≤ 512.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Analyze 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid with MolForge

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Related Compounds

2-[1-[(2R)-2-[2-(difluoromethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89556853
2-[1-[(2S)-2-[2-(difluoromethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89556854
2-methyl-2-[5-methyl-1-[(2R)-2-(oxan-4-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89556911
2-methyl-2-[5-methyl-1-[(2S)-2-(oxan-4-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89556912
2-[1-[(2S)-2-(4-fluorophenoxy)-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557033
2-[1-[2-(4-Fluorophenoxy)-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557034
2-[1-[(2R)-2-(4-fluorophenoxy)-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557053
2-Methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89557312
2-[1-[(2R)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557525
2-[1-[(2S)-2-(4,4-difluorocyclohexyl)oxy-2-phenylethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 89557526
2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89557823
2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-5,5,5-trifluoro-2-phenylpentyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 89564346

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 158235874) is 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid is Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OCC(F)(F)F)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OCC(F)(F)F)c1ccccc1.Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is GEYLDIBTBAHMMK-UIPGKBEOSA-N. The full InChI is InChI=1S/3C24H22F3N3O6S/c3*1-13-16-19(31)30(23(2,3)21(32)33)22(34)29(20(16)37-17(13)18-28-9-10-35-18)11-15(36-12-24(25,26)27)14-7-5-4-6-8-14/h3*4-10,15H,11-12H2,1-3H3,(H,32,33)/t2*15-;/m10./s1.
What are the key properties of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?
2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 1612.55 g/mol, XLogP of 12.98, 24 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2S)-2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 158235874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).