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

C25H32ClN3O2S — CID 4563478

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccc(Cl)cc2)n1CCCCCCCC
InChIInChI=1S/C25H32ClN3O2S/c1-4-5-6-7-8-9-14-29-24(27)20-15-22(30-2)23(31-3)16-21(20)28-25(29)32-17-18-10-12-19(26)13-11-18/h10-13,15-16,27H,4-9,14,17H2,1-3H3/b27-24-
InChIKeyQISLAVCUXARROC-PNHLSOANSA-N
MW474.07 g/mol
LogP6.84
Rot. Bonds12

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

2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine (PubChem CID 4563478) has the molecular formula C25H32ClN3O2S and a molecular weight of 474.07 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine
PubChem CID4563478
Molecular FormulaC25H32ClN3O2S
Molecular Weight474.07 g/mol
Exact Mass473.19
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccc(Cl)cc2)n1CCCCCCCC
InChIInChI=1S/C25H32ClN3O2S/c1-4-5-6-7-8-9-14-29-24(27)20-15-22(30-2)23(31-3)16-21(20)28-25(29)32-17-18-10-12-19(26)13-11-18/h10-13,15-16,27H,4-9,14,17H2,1-3H3/b27-24-
InChIKeyQISLAVCUXARROC-PNHLSOANSA-N
XLogP6.84
TPSA60.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.07
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine (CID 4563478) is 2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine is [H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccc(Cl)cc2)n1CCCCCCCC.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine?
The InChIKey is QISLAVCUXARROC-PNHLSOANSA-N. The full InChI is InChI=1S/C25H32ClN3O2S/c1-4-5-6-7-8-9-14-29-24(27)20-15-22(30-2)23(31-3)16-21(20)28-25(29)32-17-18-10-12-19(26)13-11-18/h10-13,15-16,27H,4-9,14,17H2,1-3H3/b27-24-.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine?
2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine has a molecular weight of 474.07 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine is sourced from PubChem (CID 4563478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).