6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H22N4O3S2 — CID 3816812

About 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3816812) has the molecular formula C26H22N4O3S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3816812
• Molecular Formula: C26H22N4O3S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.11
• IUPAC Name: 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCOc3ccc(C)cc3C)cc2)C(=O)N=C2SC(c3cccs3)=NN21
• InChI: InChI=1S/C26H22N4O3S2/c1-16-5-10-21(17(2)14-16)33-12-11-32-19-8-6-18(7-9-19)15-20-23(27)30-26(28-24(20)31)35-25(29-30)22-4-3-13-34-22/h3-10,13-15,27H,11-12H2,1-2H3/b20-15?,27-23+
• InChIKey: WRWCMQFVKJRKLM-RGNJGKKUSA-N
• XLogP: 5.49
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3816812) is 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOc3ccc(C)cc3C)cc2)C(=O)N=C2SC(c3cccs3)=NN21.

What is the InChIKey of 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is WRWCMQFVKJRKLM-RGNJGKKUSA-N. The full InChI is InChI=1S/C26H22N4O3S2/c1-16-5-10-21(17(2)14-16)33-12-11-32-19-8-6-18(7-9-19)15-20-23(27)30-26(28-24(20)31)35-25(29-30)22-4-3-13-34-22/h3-10,13-15,27H,11-12H2,1-2H3/b20-15?,27-23+.

What are the key properties of 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 502.62 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3816812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).