2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid

C27H29N3O7S — CID 166814050

About 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid

2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid (PubChem CID 166814050) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid
• PubChem CID: 166814050
• Molecular Formula: C27H29N3O7S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.17
• IUPAC Name: 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid
• SMILES: COc1ccccc1CCN1C(=O)C(CC(C)C(=O)N(C)CC(=O)O)C(=O)c2c1sc(-c1ncco1)c2C
• InChI: InChI=1S/C27H29N3O7S/c1-15(25(34)29(3)14-20(31)32)13-18-22(33)21-16(2)23(24-28-10-12-37-24)38-27(21)30(26(18)35)11-9-17-7-5-6-8-19(17)36-4/h5-8,10,12,15,18H,9,11,13-14H2,1-4H3,(H,31,32)
• InChIKey: ODKUFLZWFGLDIN-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 130.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid?

The IUPAC name of 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid (CID 166814050) is 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid is COc1ccccc1CCN1C(=O)C(CC(C)C(=O)N(C)CC(=O)O)C(=O)c2c1sc(-c1ncco1)c2C.

What is the InChIKey of 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid?

The InChIKey is ODKUFLZWFGLDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-15(25(34)29(3)14-20(31)32)13-18-22(33)21-16(2)23(24-28-10-12-37-24)38-27(21)30(26(18)35)11-9-17-7-5-6-8-19(17)36-4/h5-8,10,12,15,18H,9,11,13-14H2,1-4H3,(H,31,32).

What are the key properties of 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid?

2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid has a molecular weight of 539.61 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid is sourced from PubChem (CID 166814050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).