2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H33N3O6S — CID 98356947

About 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356947) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98356947
• Molecular Formula: C25H33N3O6S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC(C)C)N2[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C25H33N3O6S/c1-15(2)13-26-21(29)11-17-14-35-25-27-16(3)22(24(30)34-10-9-31-4)23(28(17)25)19-8-7-18(32-5)12-20(19)33-6/h7-8,12,14-15,23H,9-11,13H2,1-6H3,(H,26,29)/t23-/m0/s1
• InChIKey: ILJPARJQAMIJRL-QHCPKHFHSA-N
• XLogP: 3.63
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356947) is 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC(C)C)N2[C@H]1c1ccc(OC)cc1OC.

What is the InChIKey of 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ILJPARJQAMIJRL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-15(2)13-26-21(29)11-17-14-35-25-27-16(3)22(24(30)34-10-9-31-4)23(28(17)25)19-8-7-18(32-5)12-20(19)33-6/h7-8,12,14-15,23H,9-11,13H2,1-6H3,(H,26,29)/t23-/m0/s1.

What are the key properties of 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).