ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

C27H33FN4O7S — CID 129178547

About ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 129178547) has the molecular formula C27H33FN4O7S and a molecular weight of 576.65 g/mol. Its IUPAC name is ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 129178547
• Molecular Formula: C27H33FN4O7S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.21
• IUPAC Name: ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(N)=O)c(=O)n2C[C@H](OCC/C=N/C)c1cc(F)ccc1OC
• InChI: InChI=1S/C27H33FN4O7S/c1-7-38-24(34)21-15(2)20-22(33)32(27(3,4)25(29)35)26(36)31(23(20)40-21)14-19(39-12-8-11-30-5)17-13-16(28)9-10-18(17)37-6/h9-11,13,19H,7-8,12,14H2,1-6H3,(H2,29,35)/b30-11+/t19-/m0/s1
• InChIKey: VTDXGDCFYJZHED-KLSRTNNWSA-N
• XLogP: 2.93
• TPSA: 144.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate (CID 129178547) is ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(N)=O)c(=O)n2C[C@H](OCC/C=N/C)c1cc(F)ccc1OC.

What is the InChIKey of ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is VTDXGDCFYJZHED-KLSRTNNWSA-N. The full InChI is InChI=1S/C27H33FN4O7S/c1-7-38-24(34)21-15(2)20-22(33)32(27(3,4)25(29)35)26(36)31(23(20)40-21)14-19(39-12-8-11-30-5)17-13-16(28)9-10-18(17)37-6/h9-11,13,19H,7-8,12,14H2,1-6H3,(H2,29,35)/b30-11+/t19-/m0/s1.

What are the key properties of ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 576.65 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(1-amino-2-methyl-1-oxopropan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methyliminopropoxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 129178547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).