ethyl 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methoxyethanol

C30H40FN3O8S — CID 145319591

About ethyl 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methoxyethanol

ethyl 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methoxyethanol (PubChem CID 145319591) has the molecular formula C30H40FN3O8S and a molecular weight of 621.73 g/mol. Its IUPAC name is ethyl 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methoxyethanol.

Molecular Properties

• Compound Name: ethyl 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methoxyethanol
• PubChem CID: 145319591
• Molecular Formula: C30H40FN3O8S
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.25
• IUPAC Name: ethyl 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methoxyethanol
• SMILES: CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)N1CCCC1)c(=O)n2CCc1cc(F)ccc1OC.COCCO
• InChI: InChI=1S/C27H32FN3O6S.C3H8O2/c1-6-37-24(33)21-16(2)20-22(32)31(27(3,4)25(34)29-12-7-8-13-29)26(35)30(23(20)38-21)14-11-17-15-18(28)9-10-19(17)36-5;1-5-3-2-4/h9-10,15H,6-8,11-14H2,1-5H3;4H,2-3H2,1H3
• InChIKey: RBKZWGPWJWHWJK-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 129.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methoxyethanol (CID 145319591) is ethyl 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methoxyethanol.

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

The canonical SMILES for ethyl 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methoxyethanol is CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)N1CCCC1)c(=O)n2CCc1cc(F)ccc1OC.COCCO.

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

The InChIKey is RBKZWGPWJWHWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O6S.C3H8O2/c1-6-37-24(33)21-16(2)20-22(32)31(27(3,4)25(34)29-12-7-8-13-29)26(35)30(23(20)38-21)14-11-17-15-18(28)9-10-19(17)36-5;1-5-3-2-4/h9-10,15H,6-8,11-14H2,1-5H3;4H,2-3H2,1H3.

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

ethyl 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methoxyethanol has a molecular weight of 621.73 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methoxyethanol is sourced from PubChem (CID 145319591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).