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

C25H31N3O6S — CID 98356161

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

propan-2-yl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356161) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is propan-2-yl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98356161
• Molecular Formula: C25H31N3O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.19
• IUPAC Name: propan-2-yl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CCOCC4)N32)c1OC
• InChI: InChI=1S/C25H31N3O6S/c1-15(2)34-24(30)21-16(3)26-25-28(22(21)18-7-6-8-19(31-4)23(18)32-5)17(14-35-25)13-20(29)27-9-11-33-12-10-27/h6-8,14-15,22H,9-13H2,1-5H3/t22-/m0/s1
• InChIKey: LGXVSELCYDPGEK-QFIPXVFZSA-N
• XLogP: 3.48
• TPSA: 89.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356161) is propan-2-yl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CCOCC4)N32)c1OC.

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

The InChIKey is LGXVSELCYDPGEK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-15(2)34-24(30)21-16(3)26-25-28(22(21)18-7-6-8-19(31-4)23(18)32-5)17(14-35-25)13-20(29)27-9-11-33-12-10-27/h6-8,14-15,22H,9-13H2,1-5H3/t22-/m0/s1.

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

propan-2-yl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).