2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid

C31H35N3O8S — CID 123287100

About 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)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-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 123287100) has the molecular formula C31H35N3O8S and a molecular weight of 609.70 g/mol. Its IUPAC name is 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• PubChem CID: 123287100
• Molecular Formula: C31H35N3O8S
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.21
• IUPAC Name: 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• SMILES: Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2CC(OC1CCC(=O)CC1)c1ccccc1OC(C)C
• InChI: InChI=1S/C31H35N3O8S/c1-17(2)41-22-9-7-6-8-21(22)23(42-20-12-10-19(35)11-13-20)16-33-28-24(18(3)25(43-28)26-32-14-15-40-26)27(36)34(30(33)39)31(4,5)29(37)38/h6-9,14-15,17,20,23H,10-13,16H2,1-5H3,(H,37,38)
• InChIKey: SPGMIPBPTXGSOG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 142.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)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-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 123287100) is 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)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-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)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-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)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(OC1CCC(=O)CC1)c1ccccc1OC(C)C.

What is the InChIKey of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The InChIKey is SPGMIPBPTXGSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O8S/c1-17(2)41-22-9-7-6-8-21(22)23(42-20-12-10-19(35)11-13-20)16-33-28-24(18(3)25(43-28)26-32-14-15-40-26)27(36)34(30(33)39)31(4,5)29(37)38/h6-9,14-15,17,20,23H,10-13,16H2,1-5H3,(H,37,38).

What are the key properties of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)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-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 609.70 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-[2-(4-oxocyclohexyl)oxy-2-(2-propan-2-yloxyphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 123287100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).