4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline

C22H17ClN2S — CID 46934390

IUPAC4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline
SMILESCc1ccc(-c2nc(SCc3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H17ClN2S/c1-15-7-9-17(10-8-15)21-24-20-12-11-18(23)13-19(20)22(25-21)26-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyQPOBXEYASPHJNJ-UHFFFAOYSA-N
MW376.91 g/mol
LogP6.55
Rot. Bonds4

About 4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline

4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline (PubChem CID 46934390) has the molecular formula C22H17ClN2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline.

Molecular Properties

Compound Name4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline
PubChem CID46934390
Molecular FormulaC22H17ClN2S
Molecular Weight376.91 g/mol
Exact Mass376.08
IUPAC Name4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline
SMILESCc1ccc(-c2nc(SCc3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H17ClN2S/c1-15-7-9-17(10-8-15)21-24-20-12-11-18(23)13-19(20)22(25-21)26-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyQPOBXEYASPHJNJ-UHFFFAOYSA-N
XLogP6.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.91
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline?
The IUPAC name of 4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline (CID 46934390) is 4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline.
What is the SMILES notation for 4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline?
The canonical SMILES for 4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline is Cc1ccc(-c2nc(SCc3ccccc3)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline?
The InChIKey is QPOBXEYASPHJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2S/c1-15-7-9-17(10-8-15)21-24-20-12-11-18(23)13-19(20)22(25-21)26-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3.
What are the key properties of 4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline?
4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline has a molecular weight of 376.91 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-chloro-2-(4-methylphenyl)quinazoline is sourced from PubChem (CID 46934390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).