2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H32N2O6S2 — CID 4627388

About 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4627388) has the molecular formula C28H32N2O6S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4627388
• Molecular Formula: C28H32N2O6S2
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.17
• IUPAC Name: 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4cccs4)c(=O)n32)cc1OC
• InChI: InChI=1S/C28H32N2O6S2/c1-5-6-7-12-35-21-11-10-19(16-22(21)34-4)25-24(27(32)36-14-13-33-3)18(2)29-28-30(25)26(31)23(38-28)17-20-9-8-15-37-20/h8-11,15-17,25H,5-7,12-14H2,1-4H3
• InChIKey: JJBFAALCBDPGEM-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 88.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4627388) is 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4cccs4)c(=O)n32)cc1OC.

What is the InChIKey of 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JJBFAALCBDPGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S2/c1-5-6-7-12-35-21-11-10-19(16-22(21)34-4)25-24(27(32)36-14-13-33-3)18(2)29-28-30(25)26(31)23(38-28)17-20-9-8-15-37-20/h8-11,15-17,25H,5-7,12-14H2,1-4H3.

What are the key properties of 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 556.71 g/mol, XLogP of 4.06, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4627388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).