methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H31N3O4S — CID 98154707

About methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154707) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154707
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccc(C)cc2C)N2C(CC(=O)NCCOc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C28H31N3O4S/c1-5-23-25(27(33)34-4)26(22-12-11-18(2)15-19(22)3)31-20(17-36-28(31)30-23)16-24(32)29-13-14-35-21-9-7-6-8-10-21/h6-12,15,17,26H,5,13-14,16H2,1-4H3,(H,29,32)/t26-/m0/s1
• InChIKey: NWBULBSYEXINPE-SANMLTNESA-N
• XLogP: 5.03
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154707) is methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccc(C)cc2C)N2C(CC(=O)NCCOc3ccccc3)=CSC2=N1.

What is the InChIKey of methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NWBULBSYEXINPE-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-5-23-25(27(33)34-4)26(22-12-11-18(2)15-19(22)3)31-20(17-36-28(31)30-23)16-24(32)29-13-14-35-21-9-7-6-8-10-21/h6-12,15,17,26H,5,13-14,16H2,1-4H3,(H,29,32)/t26-/m0/s1.

What are the key properties of methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).