2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one

C18H18N2O2S — CID 135418615

IUPAC2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESCc1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1C
InChIInChI=1S/C18H18N2O2S/c1-12-7-8-14(11-13(12)2)22-9-10-23-18-19-16-6-4-3-5-15(16)17(21)20-18/h3-8,11H,9-10H2,1-2H3,(H,19,20,21)
InChIKeyULFHANIAHABPFQ-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.71
Rot. Bonds5

About 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one

2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135418615) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
PubChem CID135418615
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESCc1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1C
InChIInChI=1S/C18H18N2O2S/c1-12-7-8-14(11-13(12)2)22-9-10-23-18-19-16-6-4-3-5-15(16)17(21)20-18/h3-8,11H,9-10H2,1-2H3,(H,19,20,21)
InChIKeyULFHANIAHABPFQ-UHFFFAOYSA-N
XLogP3.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
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 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one (CID 135418615) is 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one is Cc1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is ULFHANIAHABPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12-7-8-14(11-13(12)2)22-9-10-23-18-19-16-6-4-3-5-15(16)17(21)20-18/h3-8,11H,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 326.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135418615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).