6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C31H38N4O3S — CID 3757814

About 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3757814) has the molecular formula C31H38N4O3S and a molecular weight of 546.74 g/mol. Its IUPAC name is 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3757814
• Molecular Formula: C31H38N4O3S
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.27
• IUPAC Name: 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCOc3ccc(C(C)(C)C)cc3)cc2)C(=O)N=C2SC(CCCCCCC)=NN21
• InChI: InChI=1S/C31H38N4O3S/c1-5-6-7-8-9-10-27-34-35-28(32)26(29(36)33-30(35)39-27)21-22-11-15-24(16-12-22)37-19-20-38-25-17-13-23(14-18-25)31(2,3)4/h11-18,21,32H,5-10,19-20H2,1-4H3/b26-21?,32-28+
• InChIKey: CDVPMFCGOPGBQU-FIKOSMPUSA-N
• XLogP: 7.42
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3757814) is 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOc3ccc(C(C)(C)C)cc3)cc2)C(=O)N=C2SC(CCCCCCC)=NN21.

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

The InChIKey is CDVPMFCGOPGBQU-FIKOSMPUSA-N. The full InChI is InChI=1S/C31H38N4O3S/c1-5-6-7-8-9-10-27-34-35-28(32)26(29(36)33-30(35)39-27)21-22-11-15-24(16-12-22)37-19-20-38-25-17-13-23(14-18-25)31(2,3)4/h11-18,21,32H,5-10,19-20H2,1-4H3/b26-21?,32-28+.

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

6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 546.74 g/mol, XLogP of 7.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3757814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).