2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one

C17H16N2OS — CID 132516723

IUPAC2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one
SMILESC=CCn1c(SCC)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C17H16N2OS/c1-3-9-19-16(20)14-10-12-7-5-6-8-13(12)11-15(14)18-17(19)21-4-2/h3,5-8,10-11H,1,4,9H2,2H3
InChIKeyZXZFWXHCPLBRCL-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.85
Rot. Bonds4

About 2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one

2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one (PubChem CID 132516723) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one
PubChem CID132516723
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one
SMILESC=CCn1c(SCC)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C17H16N2OS/c1-3-9-19-16(20)14-10-12-7-5-6-8-13(12)11-15(14)18-17(19)21-4-2/h3,5-8,10-11H,1,4,9H2,2H3
InChIKeyZXZFWXHCPLBRCL-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
CID 8674808
3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one
CID 110878644
6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7358885
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691773
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2662516
2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 111537026
2-(6,7-dimethoxy-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetic acid
CID 7174417
N'-acetyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetohydrazide
CID 8674995
N-carbamoyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8674882

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one?
The IUPAC name of 2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one (CID 132516723) is 2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one?
The canonical SMILES for 2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one is C=CCn1c(SCC)nc2cc3ccccc3cc2c1=O.
What is the InChIKey of 2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one?
The InChIKey is ZXZFWXHCPLBRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-3-9-19-16(20)14-10-12-7-5-6-8-13(12)11-15(14)18-17(19)21-4-2/h3,5-8,10-11H,1,4,9H2,2H3.
What are the key properties of 2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one?
2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one has a molecular weight of 296.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-prop-2-enylbenzo[g]quinazolin-4-one is sourced from PubChem (CID 132516723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).