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

C17H14N2O3S — CID 584789

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
SMILESCn1c(SCc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C17H14N2O3S/c1-19-16(20)12-4-2-3-5-13(12)18-17(19)23-9-11-6-7-14-15(8-11)22-10-21-14/h2-8H,9-10H2,1H3
InChIKeyZJVIINRFNCLMFW-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.95
Rot. Bonds3

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

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one (PubChem CID 584789) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
PubChem CID584789
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
SMILESCn1c(SCc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C17H14N2O3S/c1-19-16(20)12-4-2-3-5-13(12)18-17(19)23-9-11-6-7-14-15(8-11)22-10-21-14/h2-8H,9-10H2,1H3
InChIKeyZJVIINRFNCLMFW-UHFFFAOYSA-N
XLogP2.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
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
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917161
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 5198601
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one (CID 584789) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one is Cn1c(SCc2ccc3c(c2)OCO3)nc2ccccc2c1=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one?
The InChIKey is ZJVIINRFNCLMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-19-16(20)12-4-2-3-5-13(12)18-17(19)23-9-11-6-7-14-15(8-11)22-10-21-14/h2-8H,9-10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one has a molecular weight of 326.38 g/mol, XLogP of 2.95, 3 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-methylquinazolin-4-one is sourced from PubChem (CID 584789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).