3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one

C21H22N2O2S — CID 8979700

IUPAC3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one
SMILESCc1cc(C)cc(OCCSc2nc3ccccc3c(=O)n2C2CC2)c1
InChIInChI=1S/C21H22N2O2S/c1-14-11-15(2)13-17(12-14)25-9-10-26-21-22-19-6-4-3-5-18(19)20(24)23(21)16-7-8-16/h3-6,11-13,16H,7-10H2,1-2H3
InChIKeyITEQAPYEIDPCMI-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.52
Rot. Bonds6

About 3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one

3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one (PubChem CID 8979700) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one
PubChem CID8979700
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one
SMILESCc1cc(C)cc(OCCSc2nc3ccccc3c(=O)n2C2CC2)c1
InChIInChI=1S/C21H22N2O2S/c1-14-11-15(2)13-17(12-14)25-9-10-26-21-22-19-6-4-3-5-18(19)20(24)23(21)16-7-8-16/h3-6,11-13,16H,7-10H2,1-2H3
InChIKeyITEQAPYEIDPCMI-UHFFFAOYSA-N
XLogP4.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 7988426
4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile
CID 41380345
ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate
CID 42805882
3-cyclopropyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38838885
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979979
3-cyclohexyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1155402
3-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 18203552
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
3-(4-methylcyclohexyl)-2-methylsulfanylquinazolin-4-one
CID 154830982
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 8980245

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one (CID 8979700) is 3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one is Cc1cc(C)cc(OCCSc2nc3ccccc3c(=O)n2C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one?
The InChIKey is ITEQAPYEIDPCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-14-11-15(2)13-17(12-14)25-9-10-26-21-22-19-6-4-3-5-18(19)20(24)23(21)16-7-8-16/h3-6,11-13,16H,7-10H2,1-2H3.
What are the key properties of 3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one?
3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one has a molecular weight of 366.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 8979700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).