6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one

C18H17N3OS — CID 46886512

IUPAC6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H17N3OS/c1-2-10-23-18-20-16-9-8-14(19)11-15(16)17(22)21(18)12-13-6-4-3-5-7-13/h2-9,11H,1,10,12,19H2
InChIKeyFKQLYAVUAISVGO-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.31
Rot. Bonds5

About 6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one

6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one (PubChem CID 46886512) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one
PubChem CID46886512
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one
SMILESC=CCSc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H17N3OS/c1-2-10-23-18-20-16-9-8-14(19)11-15(16)17(22)21(18)12-13-6-4-3-5-7-13/h2-9,11H,1,10,12,19H2
InChIKeyFKQLYAVUAISVGO-UHFFFAOYSA-N
XLogP3.31
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4(3H)-Quinazolinone, 3-(phenylmethyl)-
CID 616746
2-((2-piperidin-1-ylethyl)thio)quinazolin-4(3H)-one
CID 135520446
2-Benzylsulfanyl-3-phenylquinazolin-4-one
CID 806148
Bis-quinazolinone 5
CID 145996538
Ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2959700
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One
CID 135445363
3-Cyclohexyl-2-methylsulfanylquinazolin-4-one
CID 866369
3-Methyl-2-[(2-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020007
3-Methyl-2-[(3-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020009
2-(Prop-2-en-1-ylsulfanyl)-3,4-dihydroquinazolin-4-one
CID 135404691
6-Aminomethaqualone
CID 63358

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one?
The IUPAC name of 6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one (CID 46886512) is 6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one.
What is the SMILES notation for 6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one?
The canonical SMILES for 6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one is C=CCSc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one?
The InChIKey is FKQLYAVUAISVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-2-10-23-18-20-16-9-8-14(19)11-15(16)17(22)21(18)12-13-6-4-3-5-7-13/h2-9,11H,1,10,12,19H2.
What are the key properties of 6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one?
6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one has a molecular weight of 323.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-benzyl-2-prop-2-enylsulfanylquinazolin-4-one is sourced from PubChem (CID 46886512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).