3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine

C26H26ClN3O3S — CID 1489267

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccc(C)cc2)n1Cc1ccc(OC)c(Cl)c1
InChIInChI=1S/C26H26ClN3O3S/c1-16-5-7-17(8-6-16)15-34-26-29-21-13-24(33-4)23(32-3)12-19(21)25(28)30(26)14-18-9-10-22(31-2)20(27)11-18/h5-13,28H,14-15H2,1-4H3/b28-25-
InChIKeyNQYGTTYTHFNECU-FVDSYPCUSA-N
MW496.03 g/mol
LogP5.84
Rot. Bonds8

About 3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine

3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine (PubChem CID 1489267) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine
PubChem CID1489267
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccc(C)cc2)n1Cc1ccc(OC)c(Cl)c1
InChIInChI=1S/C26H26ClN3O3S/c1-16-5-7-17(8-6-16)15-34-26-29-21-13-24(33-4)23(32-3)12-19(21)25(28)30(26)14-18-9-10-22(31-2)20(27)11-18/h5-13,28H,14-15H2,1-4H3/b28-25-
InChIKeyNQYGTTYTHFNECU-FVDSYPCUSA-N
XLogP5.84
TPSA69.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine (CID 1489267) is 3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine is [H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2ccc(C)cc2)n1Cc1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine?
The InChIKey is NQYGTTYTHFNECU-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c1-16-5-7-17(8-6-16)15-34-26-29-21-13-24(33-4)23(32-3)12-19(21)25(28)30(26)14-18-9-10-22(31-2)20(27)11-18/h5-13,28H,14-15H2,1-4H3/b28-25-.
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine?
3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine has a molecular weight of 496.03 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl]-6,7-dimethoxy-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-imine is sourced from PubChem (CID 1489267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).