3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C26H29N3O7S — CID 172710722

About 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 172710722) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 172710722
• Molecular Formula: C26H29N3O7S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.17
• IUPAC Name: 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: CCc1ccccc1[C@H](Cn1c(=O)n(CC(C)C(=O)O)c(=O)c2c(-c3ncco3)c(C)sc21)OCCO
• InChI: InChI=1S/C26H29N3O7S/c1-4-17-7-5-6-8-18(17)19(35-12-10-30)14-29-24-21(20(16(3)37-24)22-27-9-11-36-22)23(31)28(26(29)34)13-15(2)25(32)33/h5-9,11,15,19,30H,4,10,12-14H2,1-3H3,(H,32,33)/t15?,19-/m0/s1
• InChIKey: FFDLCCCSLSSGGQ-FUBQLUNQSA-N
• XLogP: 3.22
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 172710722) is 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is CCc1ccccc1[C@H](Cn1c(=O)n(CC(C)C(=O)O)c(=O)c2c(-c3ncco3)c(C)sc21)OCCO.

What is the InChIKey of 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is FFDLCCCSLSSGGQ-FUBQLUNQSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-4-17-7-5-6-8-18(17)19(35-12-10-30)14-29-24-21(20(16(3)37-24)22-27-9-11-36-22)23(31)28(26(29)34)13-15(2)25(32)33/h5-9,11,15,19,30H,4,10,12-14H2,1-3H3,(H,32,33)/t15?,19-/m0/s1.

What are the key properties of 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 527.60 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2R)-2-(2-ethylphenyl)-2-(2-hydroxyethoxy)ethyl]-6-methyl-5-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 172710722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).