1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane

C31H51BrN4O2S — CID 172596667

About 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane

1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane (PubChem CID 172596667) has the molecular formula C31H51BrN4O2S and a molecular weight of 623.75 g/mol. Its IUPAC name is 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane.

Molecular Properties

• Compound Name: 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane
• PubChem CID: 172596667
• Molecular Formula: C31H51BrN4O2S
• Molecular Weight: 623.75 g/mol
• Exact Mass: 622.29
• IUPAC Name: 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCC(O)C3)c2\1.S
• InChI: InChI=1S/C31H49BrN4O2.H2S/c1-7-11-13-14-17-31(6,16-12-8-2)21-38-30-34-26-19-25(32)28(33-22(5)9-3)24(10-4)27(26)29(35-30)36-18-15-23(37)20-36;/h10,19,22-23,37H,7-9,11-18,20-21H2,1-6H3;1H2/b24-10-,33-28-
• InChIKey: WGQXMWHHWMTXCA-VQGRYYGHSA-N
• XLogP: 8.10
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane?

The IUPAC name of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane (CID 172596667) is 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane.

What is the SMILES notation for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane?

The canonical SMILES for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3CCC(O)C3)c2\1.S.

What is the InChIKey of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane?

The InChIKey is WGQXMWHHWMTXCA-VQGRYYGHSA-N. The full InChI is InChI=1S/C31H49BrN4O2.H2S/c1-7-11-13-14-17-31(6,16-12-8-2)21-38-30-34-26-19-25(32)28(33-22(5)9-3)24(10-4)27(26)29(35-30)36-18-15-23(37)20-36;/h10,19,22-23,37H,7-9,11-18,20-21H2,1-6H3;1H2/b24-10-,33-28-;.

What are the key properties of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane?

1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane has a molecular weight of 623.75 g/mol, XLogP of 8.10, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]pyrrolidin-3-ol;sulfane is sourced from PubChem (CID 172596667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).