2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C28H25N3O7S — CID 23408306

About 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23408306) has the molecular formula C28H25N3O7S and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 23408306
• Molecular Formula: C28H25N3O7S
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.14
• IUPAC Name: 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OCCOc5ccccc5)c(C)c4c3=O)cc21
• InChI: InChI=1S/C28H25N3O7S/c1-3-31-20-13-18(9-10-22(20)38-15-23(31)33)21(32)14-30-16-29-26-24(27(30)34)17(2)25(39-26)28(35)37-12-11-36-19-7-5-4-6-8-19/h4-10,13,16H,3,11-12,14-15H2,1-2H3
• InChIKey: WJWFSLKQKLOFJM-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 117.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 23408306) is 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCN1C(=O)COc2ccc(C(=O)Cn3cnc4sc(C(=O)OCCOc5ccccc5)c(C)c4c3=O)cc21.

What is the InChIKey of 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is WJWFSLKQKLOFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7S/c1-3-31-20-13-18(9-10-22(20)38-15-23(31)33)21(32)14-30-16-29-26-24(27(30)34)17(2)25(39-26)28(35)37-12-11-36-19-7-5-4-6-8-19/h4-10,13,16H,3,11-12,14-15H2,1-2H3.

What are the key properties of 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?

2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 547.59 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 3-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23408306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).