2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one

C20H22N2O2S — CID 135423686

IUPAC2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESCC(C)(C)c1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H22N2O2S/c1-20(2,3)14-8-10-15(11-9-14)24-12-13-25-19-21-17-7-5-4-6-16(17)18(23)22-19/h4-11H,12-13H2,1-3H3,(H,21,22,23)
InChIKeyGHCXBLHPXMDHAS-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.39
Rot. Bonds5

About 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one

2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135423686) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
PubChem CID135423686
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESCC(C)(C)c1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H22N2O2S/c1-20(2,3)14-8-10-15(11-9-14)24-12-13-25-19-21-17-7-5-4-6-16(17)18(23)22-19/h4-11H,12-13H2,1-3H3,(H,21,22,23)
InChIKeyGHCXBLHPXMDHAS-UHFFFAOYSA-N
XLogP4.39
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.39
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-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one (CID 135423686) is 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one is CC(C)(C)c1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is GHCXBLHPXMDHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-20(2,3)14-8-10-15(11-9-14)24-12-13-25-19-21-17-7-5-4-6-16(17)18(23)22-19/h4-11H,12-13H2,1-3H3,(H,21,22,23).
What are the key properties of 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 354.48 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135423686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).