3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

C23H26FN3O7S — CID 129165222

About 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 129165222) has the molecular formula C23H26FN3O7S and a molecular weight of 507.54 g/mol. Its IUPAC name is 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 129165222
• Molecular Formula: C23H26FN3O7S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.15
• IUPAC Name: 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCNC(=O)C(C)(C)n1c(=O)c2c(C)c(C(=O)O)sc2n(C[C@H](O)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C23H26FN3O7S/c1-6-25-21(32)23(3,4)27-18(29)16-11(2)17(20(30)31)35-19(16)26(22(27)33)10-14(28)13-9-12(24)7-8-15(13)34-5/h7-9,14,28H,6,10H2,1-5H3,(H,25,32)(H,30,31)/t14-/m0/s1
• InChIKey: GRGREHPQOWZBIL-AWEZNQCLSA-N
• XLogP: 1.98
• TPSA: 139.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 129165222) is 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is CCNC(=O)C(C)(C)n1c(=O)c2c(C)c(C(=O)O)sc2n(C[C@H](O)c2cc(F)ccc2OC)c1=O.

What is the InChIKey of 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is GRGREHPQOWZBIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26FN3O7S/c1-6-25-21(32)23(3,4)27-18(29)16-11(2)17(20(30)31)35-19(16)26(22(27)33)10-14(28)13-9-12(24)7-8-15(13)34-5/h7-9,14,28H,6,10H2,1-5H3,(H,25,32)(H,30,31)/t14-/m0/s1.

What are the key properties of 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 507.54 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 129165222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).