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

C22H22N4O3S2 — CID 42829156

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

methyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829156) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is methyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829156
• Molecular Formula: C22H22N4O3S2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.11
• IUPAC Name: methyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N2C1c1ccsc1
• InChI: InChI=1S/C22H22N4O3S2/c1-14-19(21(28)29-2)20(15-7-10-30-12-15)26-17(13-31-22(26)25-14)11-18(27)24-9-6-16-5-3-4-8-23-16/h3-5,7-8,10,12-13,20H,6,9,11H2,1-2H3,(H,24,27)
• InChIKey: JUPVHIHMGVKUAL-UHFFFAOYSA-N
• XLogP: 3.64
• 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	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829156) is methyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3ccccn3)N2C1c1ccsc1.

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

The InChIKey is JUPVHIHMGVKUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-14-19(21(28)29-2)20(15-7-10-30-12-15)26-17(13-31-22(26)25-14)11-18(27)24-9-6-16-5-3-4-8-23-16/h3-5,7-8,10,12-13,20H,6,9,11H2,1-2H3,(H,24,27).

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

methyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 454.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).