ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

C26H31FN4O6S — CID 137496168

About ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 137496168) has the molecular formula C26H31FN4O6S and a molecular weight of 546.62 g/mol. Its IUPAC name is ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 137496168
• Molecular Formula: C26H31FN4O6S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.19
• IUPAC Name: ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: [H]/N=C(/Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(C(=O)OCC)sc21)c1cc(F)ccc1OC
• InChI: InChI=1S/C26H31FN4O6S/c1-8-37-23(33)20-14(4)19-21(32)31(26(5,6)24(34)29-13(2)3)25(35)30(22(19)38-20)12-17(28)16-11-15(27)9-10-18(16)36-7/h9-11,13,28H,8,12H2,1-7H3,(H,29,34)/b28-17-
• InChIKey: GVIAYGLRFFSDQN-QRQIAZFYSA-N
• XLogP: 3.19
• TPSA: 132.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (CID 137496168) is ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is [H]/N=C(/Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(C(=O)OCC)sc21)c1cc(F)ccc1OC.

What is the InChIKey of ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is GVIAYGLRFFSDQN-QRQIAZFYSA-N. The full InChI is InChI=1S/C26H31FN4O6S/c1-8-37-23(33)20-14(4)19-21(32)31(26(5,6)24(34)29-13(2)3)25(35)30(22(19)38-20)12-17(28)16-11-15(27)9-10-18(16)36-7/h9-11,13,28H,8,12H2,1-7H3,(H,29,34)/b28-17-.

What are the key properties of ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 546.62 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-iminoethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137496168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).