2-methoxy-3-[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

C32H31N3O9S — CID 137451790

About 2-methoxy-3-[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

2-methoxy-3-[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 137451790) has the molecular formula C32H31N3O9S and a molecular weight of 633.68 g/mol. Its IUPAC name is 2-methoxy-3-[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: 2-methoxy-3-[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: 137451790
• Molecular Formula: C32H31N3O9S
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.18
• IUPAC Name: 2-methoxy-3-[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(-c2cccc(C(=O)O)c2OC)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
• InChI: InChI=1S/C32H31N3O9S/c1-18-25-29(36)35(22-9-6-8-21(31(37)38)26(22)41-3)32(39)34(30(25)45-27(18)28-33-13-16-43-28)17-24(44-19-11-14-42-15-12-19)20-7-4-5-10-23(20)40-2/h4-10,13,16,19,24H,11-12,14-15,17H2,1-3H3,(H,37,38)
• InChIKey: YTIUSXNPBWNGME-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 144.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[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 2-methoxy-3-[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 137451790) is 2-methoxy-3-[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 2-methoxy-3-[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 2-methoxy-3-[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(-c2cccc(C(=O)O)c2OC)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.

What is the InChIKey of 2-methoxy-3-[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 YTIUSXNPBWNGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O9S/c1-18-25-29(36)35(22-9-6-8-21(31(37)38)26(22)41-3)32(39)34(30(25)45-27(18)28-33-13-16-43-28)17-24(44-19-11-14-42-15-12-19)20-7-4-5-10-23(20)40-2/h4-10,13,16,19,24H,11-12,14-15,17H2,1-3H3,(H,37,38).

What are the key properties of 2-methoxy-3-[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?

2-methoxy-3-[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 633.68 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-[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 137451790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).