2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

C23H28N2O3S — CID 55604306

IUPAC2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCCCOc2ccc(C)c(C)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H28N2O3S/c1-17-10-11-19(16-18(17)2)28-14-7-15-29-23-24-21-9-5-4-8-20(21)22(26)25(23)12-6-13-27-3/h4-5,8-11,16H,6-7,12-15H2,1-3H3
InChIKeyHUZKWQXNBDYGGS-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.61
Rot. Bonds10

About 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 55604306) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID55604306
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCCCOc2ccc(C)c(C)c2)nc2ccccc2c1=O
InChIInChI=1S/C23H28N2O3S/c1-17-10-11-19(16-18(17)2)28-14-7-15-29-23-24-21-9-5-4-8-20(21)22(26)25(23)12-6-13-27-3/h4-5,8-11,16H,6-7,12-15H2,1-3H3
InChIKeyHUZKWQXNBDYGGS-UHFFFAOYSA-N
XLogP4.61
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259
3-(3-methoxypropyl)-2-(4-oxo-4-phenylbutyl)sulfanylquinazolin-4-one
CID 112776674
3-[6-(3,4-dimethylphenoxy)hexyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 2024284
7-chloro-3-(3-methoxypropyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 42402642
3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7626724
3-(3-methoxypropyl)-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]quinazolin-4-one
CID 112776663
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 8833695
3-(3-methoxypropyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833214
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 41059209
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 55604306) is 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(SCCCOc2ccc(C)c(C)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is HUZKWQXNBDYGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17-10-11-19(16-18(17)2)28-14-7-15-29-23-24-21-9-5-4-8-20(21)22(26)25(23)12-6-13-27-3/h4-5,8-11,16H,6-7,12-15H2,1-3H3.
What are the key properties of 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 412.56 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 55604306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).