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

C18H21N3O3S2 — CID 42829053

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

methyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829053) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is methyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42829053
• Molecular Formula: C18H21N3O3S2
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.10
• IUPAC Name: methyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)C)N2C1c1cccs1
• InChI: InChI=1S/C18H21N3O3S2/c1-10(2)19-14(22)8-12-9-26-18-20-11(3)15(17(23)24-4)16(21(12)18)13-6-5-7-25-13/h5-7,9-10,16H,8H2,1-4H3,(H,19,22)
• InChIKey: OQVLZZWCZSWLQF-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42829053) is methyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)C)N2C1c1cccs1.

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

The InChIKey is OQVLZZWCZSWLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-10(2)19-14(22)8-12-9-26-18-20-11(3)15(17(23)24-4)16(21(12)18)13-6-5-7-25-13/h5-7,9-10,16H,8H2,1-4H3,(H,19,22).

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

methyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).