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

C28H25N3O5S2 — CID 23853725

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

methyl 2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23853725) has the molecular formula C28H25N3O5S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is methyl 2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23853725
• Molecular Formula: C28H25N3O5S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.12
• IUPAC Name: methyl 2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(C(=O)OC)cc4)c3C)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C28H25N3O5S2/c1-15-13-19(17(3)30(15)20-10-8-18(9-11-20)26(33)35-4)14-22-25(32)31-24(21-7-6-12-37-21)23(27(34)36-5)16(2)29-28(31)38-22/h6-14,24H,1-5H3
• InChIKey: DMOXNEIMAYYSJE-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 91.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23853725) is methyl 2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-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 methyl 2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(C(=O)OC)cc4)c3C)c(=O)n2C1c1cccs1.

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

The InChIKey is DMOXNEIMAYYSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S2/c1-15-13-19(17(3)30(15)20-10-8-18(9-11-20)26(33)35-4)14-22-25(32)31-24(21-7-6-12-37-21)23(27(34)36-5)16(2)29-28(31)38-22/h6-14,24H,1-5H3.

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

methyl 2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-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 547.66 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-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 23853725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).