benzyl (2E,5R)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N2O4S2 — CID 98143625

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

benzyl (2E,5R)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98143625) has the molecular formula C31H30N2O4S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is benzyl (2E,5R)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2E,5R)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98143625
• Molecular Formula: C31H30N2O4S2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.16
• IUPAC Name: benzyl (2E,5R)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1
• InChI: InChI=1S/C31H30N2O4S2/c1-3-4-8-17-36-24-15-13-22(14-16-24)19-26-29(34)33-28(25-12-9-18-38-25)27(21(2)32-31(33)39-26)30(35)37-20-23-10-6-5-7-11-23/h5-7,9-16,18-19,28H,3-4,8,17,20H2,1-2H3/b26-19+/t28-/m0/s1
• InChIKey: OGEBKTVKALXJQN-QWYUUOJISA-N
• XLogP: 5.61
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2E,5R)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98143625) is benzyl (2E,5R)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (2E,5R)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1.

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

The InChIKey is OGEBKTVKALXJQN-QWYUUOJISA-N. The full InChI is InChI=1S/C31H30N2O4S2/c1-3-4-8-17-36-24-15-13-22(14-16-24)19-26-29(34)33-28(25-12-9-18-38-25)27(21(2)32-31(33)39-26)30(35)37-20-23-10-6-5-7-11-23/h5-7,9-16,18-19,28H,3-4,8,17,20H2,1-2H3/b26-19+/t28-/m0/s1.

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

benzyl (2E,5R)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 558.73 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2E,5R)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98143625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).