2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C28H33N3O8S — CID 118987901

IUPAC2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1[C@H](CN1C(=O)N(C(C)(C)C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C28H33N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20-21,25H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-,21?,25?/m0/s1
InChIKeyGRPXUXPFRRCZAE-LQAIBEDLSA-N
MW571.65 g/mol
LogP4.17
Rot. Bonds9

About 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 118987901) has the molecular formula C28H33N3O8S and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID118987901
Molecular FormulaC28H33N3O8S
Molecular Weight571.65 g/mol
Exact Mass571.20
IUPAC Name2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1[C@H](CN1C(=O)N(C(C)(C)C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
InChIInChI=1S/C28H33N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20-21,25H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-,21?,25?/m0/s1
InChIKeyGRPXUXPFRRCZAE-LQAIBEDLSA-N
XLogP4.17
TPSA131.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 118987901) is 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccccc1[C@H](CN1C(=O)N(C(C)(C)C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.
What is the InChIKey of 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is GRPXUXPFRRCZAE-LQAIBEDLSA-N. The full InChI is InChI=1S/C28H33N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20-21,25H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-,21?,25?/m0/s1.
What are the key properties of 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 571.65 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118987901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).