ethyl (5S)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H36N4O4S — CID 98357564

About ethyl (5S)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357564) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is ethyl (5S)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357564
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: ethyl (5S)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@H]1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C31H36N4O4S/c1-3-38-30(37)28-22(2)33-31-35(25(21-40-31)19-27(36)32-14-17-34-15-7-8-16-34)29(28)24-12-9-13-26(18-24)39-20-23-10-5-4-6-11-23/h4-6,9-13,18,21,29H,3,7-8,14-17,19-20H2,1-2H3,(H,32,36)/t29-/m0/s1
• InChIKey: FKMWAADKCPNCJD-LJAQVGFWSA-N
• XLogP: 5.01
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357564) is ethyl (5S)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@H]1c1cccc(OCc2ccccc2)c1.

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

The InChIKey is FKMWAADKCPNCJD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-3-38-30(37)28-22(2)33-31-35(25(21-40-31)19-27(36)32-14-17-34-15-7-8-16-34)29(28)24-12-9-13-26(18-24)39-20-23-10-5-4-6-11-23/h4-6,9-13,18,21,29H,3,7-8,14-17,19-20H2,1-2H3,(H,32,36)/t29-/m0/s1.

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

ethyl (5S)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 560.72 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-7-methyl-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).