methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H31N3O5S — CID 98174958

About methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98174958) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98174958
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2OC)N2C(CC(=O)N(C)Cc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C28H31N3O5S/c1-6-21-24(27(33)36-5)25(20-13-10-14-22(34-3)26(20)35-4)31-19(17-37-28(31)29-21)15-23(32)30(2)16-18-11-8-7-9-12-18/h7-14,17,25H,6,15-16H2,1-5H3/t25-/m1/s1
• InChIKey: CBJKZCVLQPBDIV-RUZDIDTESA-N
• XLogP: 4.89
• TPSA: 80.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98174958) is methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2OC)N2C(CC(=O)N(C)Cc3ccccc3)=CSC2=N1.

What is the InChIKey of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CBJKZCVLQPBDIV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-6-21-24(27(33)36-5)25(20-13-10-14-22(34-3)26(20)35-4)31-19(17-37-28(31)29-21)15-23(32)30(2)16-18-11-8-7-9-12-18/h7-14,17,25H,6,15-16H2,1-5H3/t25-/m1/s1.

What are the key properties of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98174958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).