3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one

C17H18N2O2S — CID 110878644

IUPAC3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one
SMILESCCn1c(SCCCO)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C17H18N2O2S/c1-2-19-16(21)14-10-12-6-3-4-7-13(12)11-15(14)18-17(19)22-9-5-8-20/h3-4,6-7,10-11,20H,2,5,8-9H2,1H3
InChIKeyMXLZSCALDFOCOF-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.04
Rot. Bonds5

About 3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one

3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one (PubChem CID 110878644) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one
PubChem CID110878644
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one
SMILESCCn1c(SCCCO)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C17H18N2O2S/c1-2-19-16(21)14-10-12-6-3-4-7-13(12)11-15(14)18-17(19)22-9-5-8-20/h3-4,6-7,10-11,20H,2,5,8-9H2,1H3
InChIKeyMXLZSCALDFOCOF-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8674943
N-carbamoyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8674882
N'-acetyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetohydrazide
CID 8674995
2-[[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetyl]amino]-N-methylacetamide
CID 8633148
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 8674979
3-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzo[g]quinazolin-4-one
CID 8674821
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 8674945
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8674921
N-(butylcarbamoyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8973360
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8674846
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 8674833

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one?
The IUPAC name of 3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one (CID 110878644) is 3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one is CCn1c(SCCCO)nc2cc3ccccc3cc2c1=O.
What is the InChIKey of 3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one?
The InChIKey is MXLZSCALDFOCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-19-16(21)14-10-12-6-3-4-7-13(12)11-15(14)18-17(19)22-9-5-8-20/h3-4,6-7,10-11,20H,2,5,8-9H2,1H3.
What are the key properties of 3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one?
3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one has a molecular weight of 314.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one is sourced from PubChem (CID 110878644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).