4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline

C17H15ClN2OS — CID 3493216

IUPAC4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline
SMILESCc1nc(SCCOc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C17H15ClN2OS/c1-12-19-16-5-3-2-4-15(16)17(20-12)22-11-10-21-14-8-6-13(18)7-9-14/h2-9H,10-11H2,1H3
InChIKeyWGUIWWHMDHFDOQ-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.76
Rot. Bonds5

About 4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline

4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline (PubChem CID 3493216) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline.

Molecular Properties

Compound Name4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline
PubChem CID3493216
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline
SMILESCc1nc(SCCOc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C17H15ClN2OS/c1-12-19-16-5-3-2-4-15(16)17(20-12)22-11-10-21-14-8-6-13(18)7-9-14/h2-9H,10-11H2,1H3
InChIKeyWGUIWWHMDHFDOQ-UHFFFAOYSA-N
XLogP4.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline?
The IUPAC name of 4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline (CID 3493216) is 4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline.
What is the SMILES notation for 4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline?
The canonical SMILES for 4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline is Cc1nc(SCCOc2ccc(Cl)cc2)c2ccccc2n1.
What is the InChIKey of 4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline?
The InChIKey is WGUIWWHMDHFDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-12-19-16-5-3-2-4-15(16)17(20-12)22-11-10-21-14-8-6-13(18)7-9-14/h2-9H,10-11H2,1H3.
What are the key properties of 4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline?
4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline has a molecular weight of 330.84 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline is sourced from PubChem (CID 3493216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).