2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one

C18H16N2O3S — CID 7559050

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
SMILESCCn1c(SCc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C18H16N2O3S/c1-2-20-17(21)13-5-3-4-6-14(13)19-18(20)24-10-12-7-8-15-16(9-12)23-11-22-15/h3-9H,2,10-11H2,1H3
InChIKeyHZZVLLQFYXKJFC-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.44
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one (PubChem CID 7559050) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
PubChem CID7559050
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
SMILESCCn1c(SCc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C18H16N2O3S/c1-2-20-17(21)13-5-3-4-6-14(13)19-18(20)24-10-12-7-8-15-16(9-12)23-11-22-15/h3-9H,2,10-11H2,1H3
InChIKeyHZZVLLQFYXKJFC-UHFFFAOYSA-N
XLogP3.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515453
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 47004092
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 5198601
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one (CID 7559050) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one is CCn1c(SCc2ccc3c(c2)OCO3)nc2ccccc2c1=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one?
The InChIKey is HZZVLLQFYXKJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-2-20-17(21)13-5-3-4-6-14(13)19-18(20)24-10-12-7-8-15-16(9-12)23-11-22-15/h3-9H,2,10-11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one has a molecular weight of 340.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one is sourced from PubChem (CID 7559050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).