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

C28H36FN3O8S — CID 129178585

About ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-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-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-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 129178585) has the molecular formula C28H36FN3O8S and a molecular weight of 593.67 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-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-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-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: 129178585
• Molecular Formula: C28H36FN3O8S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.22
• IUPAC Name: ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)n2C[C@H](OCCO)c1cc(F)ccc1OC
• InChI: InChI=1S/C28H36FN3O8S/c1-8-39-25(35)22-16(4)21-23(34)32(28(5,6)26(36)30-15(2)3)27(37)31(24(21)41-22)14-20(40-12-11-33)18-13-17(29)9-10-19(18)38-7/h9-10,13,15,20,33H,8,11-12,14H2,1-7H3,(H,30,36)/t20-/m0/s1
• InChIKey: PRTATPXGUWTOQT-FQEVSTJZSA-N
• XLogP: 2.87
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-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-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (CID 129178585) is ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-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-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-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-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)n2C[C@H](OCCO)c1cc(F)ccc1OC.

What is the InChIKey of ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-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 PRTATPXGUWTOQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H36FN3O8S/c1-8-39-25(35)22-16(4)21-23(34)32(28(5,6)26(36)30-15(2)3)27(37)31(24(21)41-22)14-20(40-12-11-33)18-13-17(29)9-10-19(18)38-7/h9-10,13,15,20,33H,8,11-12,14H2,1-7H3,(H,30,36)/t20-/m0/s1.

What are the key properties of ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-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-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-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 593.67 g/mol, XLogP of 2.87, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-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 129178585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).