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

C30H24N4O3S2 — CID 3114677

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

ethyl 2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3114677) has the molecular formula C30H24N4O3S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is ethyl 2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3114677
• Molecular Formula: C30H24N4O3S2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.13
• IUPAC Name: ethyl 2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C30H24N4O3S2/c1-3-37-29(36)25-19(2)31-30-34(27(25)23-15-10-16-38-23)28(35)24(39-30)17-21-18-33(22-13-8-5-9-14-22)32-26(21)20-11-6-4-7-12-20/h4-18,27H,3H2,1-2H3
• InChIKey: SQVZNLAAOOWPDX-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 78.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3114677) is ethyl 2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2C1c1cccs1.

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

The InChIKey is SQVZNLAAOOWPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3S2/c1-3-37-29(36)25-19(2)31-30-34(27(25)23-15-10-16-38-23)28(35)24(39-30)17-21-18-33(22-13-8-5-9-14-22)32-26(21)20-11-6-4-7-12-20/h4-18,27H,3H2,1-2H3.

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

ethyl 2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1,3-diphenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3114677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).