3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one

C19H18N2O3S — CID 86050242

IUPAC3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one
SMILESCOc1cccc2c(=O)n(Cc3ccccc3)c(SCC(C)=O)nc12
InChIInChI=1S/C19H18N2O3S/c1-13(22)12-25-19-20-17-15(9-6-10-16(17)24-2)18(23)21(19)11-14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3
InChIKeyAAFIMWXPKIJQMO-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.13
Rot. Bonds6

About 3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one

3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one (PubChem CID 86050242) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one
PubChem CID86050242
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one
SMILESCOc1cccc2c(=O)n(Cc3ccccc3)c(SCC(C)=O)nc12
InChIInChI=1S/C19H18N2O3S/c1-13(22)12-25-19-20-17-15(9-6-10-16(17)24-2)18(23)21(19)11-14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3
InChIKeyAAFIMWXPKIJQMO-UHFFFAOYSA-N
XLogP3.13
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4200728
2-[(3-benzyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20882336
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
2-chloro-8-methoxy-4-oxoquinazoline-3-carboxylic acid
CID 117264841
5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770186
N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2137509
N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860855
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 93126198
N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 98485301

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one (CID 86050242) is 3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one is COc1cccc2c(=O)n(Cc3ccccc3)c(SCC(C)=O)nc12.
What is the InChIKey of 3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one?
The InChIKey is AAFIMWXPKIJQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13(22)12-25-19-20-17-15(9-6-10-16(17)24-2)18(23)21(19)11-14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one?
3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one has a molecular weight of 354.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-methoxy-2-(2-oxopropylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 86050242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).