3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one

C21H18N2OS — CID 977444

IUPAC3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
SMILESCCn1c(SCc2cccc3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C21H18N2OS/c1-2-23-20(24)18-12-5-6-13-19(18)22-21(23)25-14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3
InChIKeyOTKNBJFYOXUGEQ-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.86
Rot. Bonds4

About 3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one

3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 977444) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
PubChem CID977444
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
SMILESCCn1c(SCc2cccc3ccccc23)nc2ccccc2c1=O
InChIInChI=1S/C21H18N2OS/c1-2-23-20(24)18-12-5-6-13-19(18)22-21(23)25-14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3
InChIKeyOTKNBJFYOXUGEQ-UHFFFAOYSA-N
XLogP4.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 29386280
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
CID 8674808
3-(2-methoxyphenyl)-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 3968928
3-ethyl-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 29434924
3-ethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46297490
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 31530367
1-ethyl-2-(naphthalen-1-ylmethylsulfanyl)benzimidazole-5-sulfonamide
CID 7481486

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one (CID 977444) is 3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one is CCn1c(SCc2cccc3ccccc23)nc2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is OTKNBJFYOXUGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-2-23-20(24)18-12-5-6-13-19(18)22-21(23)25-14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3.
What are the key properties of 3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one?
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 346.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 977444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).