2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid

C32H37N4O8S+ — CID 163199963

About 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid

2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid (PubChem CID 163199963) has the molecular formula C32H37N4O8S+ and a molecular weight of 637.74 g/mol. Its IUPAC name is 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid
• PubChem CID: 163199963
• Molecular Formula: C32H37N4O8S+
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.23
• IUPAC Name: 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccccc1C(C[N+]1=C2SC(c3ncco3)=C(C)C2C(=O)N(C(C)(C)C(=O)O)C1=O)OC1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C32H36N4O8S/c1-18-24-28(38)36(32(2,3)30(39)40)31(41)35(29(24)45-25(18)26-33-13-16-43-26)17-23(21-7-5-6-8-22(21)42-4)44-20-11-14-34(15-12-20)27(37)19-9-10-19/h5-8,13,16,19-20,23-24H,9-12,14-15,17H2,1-4H3/p+1
• InChIKey: XHBJDBRABMPSDF-UHFFFAOYSA-O
• XLogP: 4.17
• TPSA: 142.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid (CID 163199963) is 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid is COc1ccccc1C(C[N+]1=C2SC(c3ncco3)=C(C)C2C(=O)N(C(C)(C)C(=O)O)C1=O)OC1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?

The InChIKey is XHBJDBRABMPSDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36N4O8S/c1-18-24-28(38)36(32(2,3)30(39)40)31(41)35(29(24)45-25(18)26-33-13-16-43-26)17-23(21-7-5-6-8-22(21)42-4)44-20-11-14-34(15-12-20)27(37)19-9-10-19/h5-8,13,16,19-20,23-24H,9-12,14-15,17H2,1-4H3/p+1.

What are the key properties of 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid?

2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid has a molecular weight of 637.74 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4aH-thieno[2,3-d]pyrimidin-1-ium-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 163199963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).