6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine

C25H32N4O4S — CID 5125632

IUPAC6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccc([N+](=O)[O-])cc2)n1CCCCCCCC
InChIInChI=1S/C25H32N4O4S/c1-4-5-6-7-8-9-14-28-24(26)20-15-22(32-2)23(33-3)16-21(20)27-25(28)34-17-18-10-12-19(13-11-18)29(30)31/h10-13,15-16,26H,4-9,14,17H2,1-3H3/b26-24-
InChIKeyZBSFLHCJUMQXCS-LCUIJRPUSA-N
MW484.62 g/mol
LogP6.09
Rot. Bonds13

About 6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine

6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine (PubChem CID 5125632) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine
PubChem CID5125632
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccc([N+](=O)[O-])cc2)n1CCCCCCCC
InChIInChI=1S/C25H32N4O4S/c1-4-5-6-7-8-9-14-28-24(26)20-15-22(32-2)23(33-3)16-21(20)27-25(28)34-17-18-10-12-19(13-11-18)29(30)31/h10-13,15-16,26H,4-9,14,17H2,1-3H3/b26-24-
InChIKeyZBSFLHCJUMQXCS-LCUIJRPUSA-N
XLogP6.09
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine?
The IUPAC name of 6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine (CID 5125632) is 6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine.
What is the SMILES notation for 6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine?
The canonical SMILES for 6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine is [H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccc([N+](=O)[O-])cc2)n1CCCCCCCC.
What is the InChIKey of 6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine?
The InChIKey is ZBSFLHCJUMQXCS-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-4-5-6-7-8-9-14-28-24(26)20-15-22(32-2)23(33-3)16-21(20)27-25(28)34-17-18-10-12-19(13-11-18)29(30)31/h10-13,15-16,26H,4-9,14,17H2,1-3H3/b26-24-.
What are the key properties of 6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine?
6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine has a molecular weight of 484.62 g/mol, XLogP of 6.09, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine is sourced from PubChem (CID 5125632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).