ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N4O5S — CID 98303218

About ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98303218) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98303218
• Molecular Formula: C31H30N4O5S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.19
• IUPAC Name: ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCc3cccnc3)N2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C31H30N4O5S/c1-4-40-30(37)27-28(21-10-6-5-7-11-21)34-31-35(29(27)24-16-23(38-2)12-13-25(24)39-3)22(19-41-31)15-26(36)33-18-20-9-8-14-32-17-20/h5-14,16-17,19,29H,4,15,18H2,1-3H3,(H,33,36)/t29-/m1/s1
• InChIKey: YUZYSVGQLQYJDW-GDLZYMKVSA-N
• XLogP: 5.08
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98303218) is ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCc3cccnc3)N2[C@@H]1c1cc(OC)ccc1OC.

What is the InChIKey of ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YUZYSVGQLQYJDW-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-4-40-30(37)27-28(21-10-6-5-7-11-21)34-31-35(29(27)24-16-23(38-2)12-13-25(24)39-3)22(19-41-31)15-26(36)33-18-20-9-8-14-32-17-20/h5-14,16-17,19,29H,4,15,18H2,1-3H3,(H,33,36)/t29-/m1/s1.

What are the key properties of ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98303218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).