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

C18H18N2O2S — CID 135412576

IUPAC2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESCCc1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-13-7-9-14(10-8-13)22-11-12-23-18-19-16-6-4-3-5-15(16)17(21)20-18/h3-10H,2,11-12H2,1H3,(H,19,20,21)
InChIKeyQLNMQDLFSXLCQL-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.66
Rot. Bonds6

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

2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135412576) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
PubChem CID135412576
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one
SMILESCCc1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-13-7-9-14(10-8-13)22-11-12-23-18-19-16-6-4-3-5-15(16)17(21)20-18/h3-10H,2,11-12H2,1H3,(H,19,20,21)
InChIKeyQLNMQDLFSXLCQL-UHFFFAOYSA-N
XLogP3.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.66
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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Related Compounds

2-(4-Methoxyphenyl)quinazolin-4-ol
CID 135430309
Balaglitazone
CID 9889200
N-[trans-4-(4-Cyanophenoxy)cyclohexyl]-3-[(4-Oxo-3,4-Dihydroquinazolin-2-Yl)sulfanyl]propanamide
CID 135566884
2-(4-ethoxyphenyl)-3H-quinazolin-4-one
CID 135567247
N-[4-(4-fluorophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136249378
2-phenoxymethyl-3H-quinazolin-4-one
CID 135416161
2-(2-ethoxyphenyl)-4-(3H)-quinazolone
CID 136006573
3-Ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2105619
Sodium {3-[2-(4-methoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanide
CID 3773368
3-[2-(4-Ethoxyphenyl)-2-oxoethyl]quinazolin-4-one
CID 4809024
2-{[2-(2-fluorophenoxy)ethyl]sulfanyl}quinazolin-4(1H)-one
CID 135435929
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 135517773

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one (CID 135412576) is 2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one is CCc1ccc(OCCSc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is QLNMQDLFSXLCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-13-7-9-14(10-8-13)22-11-12-23-18-19-16-6-4-3-5-15(16)17(21)20-18/h3-10H,2,11-12H2,1H3,(H,19,20,21).
What are the key properties of 2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one?
2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 326.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenoxy)ethylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135412576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).