ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N4O4S — CID 98343634

About ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98343634) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98343634
• Molecular Formula: C31H30N4O4S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.20
• IUPAC Name: ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCCc3ccccn3)N2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C31H30N4O4S/c1-3-39-30(37)27-28(21-9-5-4-6-10-21)34-31-35(29(27)22-12-14-25(38-2)15-13-22)24(20-40-31)19-26(36)33-18-16-23-11-7-8-17-32-23/h4-15,17,20,29H,3,16,18-19H2,1-2H3,(H,33,36)/t29-/m0/s1
• InChIKey: VQSBNEBGOQAUDQ-LJAQVGFWSA-N
• XLogP: 5.11
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98343634) is ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCCc3ccccn3)N2[C@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VQSBNEBGOQAUDQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-3-39-30(37)27-28(21-9-5-4-6-10-21)34-31-35(29(27)22-12-14-25(38-2)15-13-22)24(20-40-31)19-26(36)33-18-16-23-11-7-8-17-32-23/h4-15,17,20,29H,3,16,18-19H2,1-2H3,(H,33,36)/t29-/m0/s1.

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

ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 554.67 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-methoxyphenyl)-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98343634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).