ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H22N4O3S2 — CID 98358161

About ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98358161) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98358161
• Molecular Formula: C22H22N4O3S2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.11
• IUPAC Name: ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@@H]1c1cccs1
• InChI: InChI=1S/C22H22N4O3S2/c1-3-29-21(28)19-14(2)25-22-26(20(19)17-5-4-10-30-17)16(13-31-22)11-18(27)24-12-15-6-8-23-9-7-15/h4-10,13,20H,3,11-12H2,1-2H3,(H,24,27)/t20-/m1/s1
• InChIKey: MQXMCSSHGWRENZ-HXUWFJFHSA-N
• XLogP: 3.99
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	3.99
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-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98358161) is ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@@H]1c1cccs1.

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

The InChIKey is MQXMCSSHGWRENZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-3-29-21(28)19-14(2)25-22-26(20(19)17-5-4-10-30-17)16(13-31-22)11-18(27)24-12-15-6-8-23-9-7-15/h4-10,13,20H,3,11-12H2,1-2H3,(H,24,27)/t20-/m1/s1.

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

ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 454.58 g/mol, XLogP of 3.99, 7 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-(pyridin-4-ylmethylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98358161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).