4-[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]benzoic acid

C31H29N3O8S — CID 137451665

About 4-[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]benzoic acid

4-[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]benzoic acid (PubChem CID 137451665) has the molecular formula C31H29N3O8S and a molecular weight of 603.65 g/mol. Its IUPAC name is 4-[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]benzoic acid.

Molecular Properties

• Compound Name: 4-[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]benzoic acid
• PubChem CID: 137451665
• Molecular Formula: C31H29N3O8S
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.17
• IUPAC Name: 4-[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]benzoic acid
• SMILES: COc1ccccc1C(Cn1c(=O)n(-c2ccc(C(=O)O)cc2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
• InChI: InChI=1S/C31H29N3O8S/c1-18-25-28(35)34(20-9-7-19(8-10-20)30(36)37)31(38)33(29(25)43-26(18)27-32-13-16-41-27)17-24(42-21-11-14-40-15-12-21)22-5-3-4-6-23(22)39-2/h3-10,13,16,21,24H,11-12,14-15,17H2,1-2H3,(H,36,37)
• InChIKey: ZZVHZBGMDIDEER-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 135.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[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]benzoic acid?

The IUPAC name of 4-[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]benzoic acid (CID 137451665) is 4-[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]benzoic acid.

What is the SMILES notation for 4-[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]benzoic acid?

The canonical SMILES for 4-[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]benzoic acid is COc1ccccc1C(Cn1c(=O)n(-c2ccc(C(=O)O)cc2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.

What is the InChIKey of 4-[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]benzoic acid?

The InChIKey is ZZVHZBGMDIDEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O8S/c1-18-25-28(35)34(20-9-7-19(8-10-20)30(36)37)31(38)33(29(25)43-26(18)27-32-13-16-41-27)17-24(42-21-11-14-40-15-12-21)22-5-3-4-6-23(22)39-2/h3-10,13,16,21,24H,11-12,14-15,17H2,1-2H3,(H,36,37).

What are the key properties of 4-[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]benzoic acid?

4-[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]benzoic acid has a molecular weight of 603.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]benzoic acid is sourced from PubChem (CID 137451665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).