ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate

C29H28FN3O7S — CID 163473050

About ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 163473050) has the molecular formula C29H28FN3O7S and a molecular weight of 581.62 g/mol. Its IUPAC name is ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 163473050
• Molecular Formula: C29H28FN3O7S
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.16
• IUPAC Name: ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1C(=O)NC(C)C)c(=O)n2CC(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C29H28FN3O7S/c1-6-40-28(37)24-16(4)23-26(36)33(20-10-8-7-9-18(20)25(35)31-15(2)3)29(38)32(27(23)41-24)14-21(34)19-13-17(30)11-12-22(19)39-5/h7-13,15H,6,14H2,1-5H3,(H,31,35)
• InChIKey: BYDWWCAJFJBPSY-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 125.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 163473050) is ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1C(=O)NC(C)C)c(=O)n2CC(=O)c1cc(F)ccc1OC.

What is the InChIKey of ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is BYDWWCAJFJBPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O7S/c1-6-40-28(37)24-16(4)23-26(36)33(20-10-8-7-9-18(20)25(35)31-15(2)3)29(38)32(27(23)41-24)14-21(34)19-13-17(30)11-12-22(19)39-5/h7-13,15H,6,14H2,1-5H3,(H,31,35).

What are the key properties of ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 581.62 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 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-oxoethyl]-5-methyl-2,4-dioxo-3-[2-(propan-2-ylcarbamoyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 163473050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).