2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one

C20H24N2O2S — CID 71583864

IUPAC2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
SMILESC=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1ccc(OC)cc1-2
InChIInChI=1S/C20H24N2O2S/c1-6-10-22-18(23)16-17(21-19(22)25-7-2)15-11-14(24-5)9-8-13(15)12-20(16,3)4/h6,8-9,11H,1,7,10,12H2,2-5H3
InChIKeyGYBNUOJEKKWWOJ-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.05
Rot. Bonds5

About 2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one

2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one (PubChem CID 71583864) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
PubChem CID71583864
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
SMILESC=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1ccc(OC)cc1-2
InChIInChI=1S/C20H24N2O2S/c1-6-10-22-18(23)16-17(21-19(22)25-7-2)15-11-14(24-5)9-8-13(15)12-20(16,3)4/h6,8-9,11H,1,7,10,12H2,2-5H3
InChIKeyGYBNUOJEKKWWOJ-UHFFFAOYSA-N
XLogP4.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one (CID 71583864) is 2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one is C=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1ccc(OC)cc1-2.
What is the InChIKey of 2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The InChIKey is GYBNUOJEKKWWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-6-10-22-18(23)16-17(21-19(22)25-7-2)15-11-14(24-5)9-8-13(15)12-20(16,3)4/h6,8-9,11H,1,7,10,12H2,2-5H3.
What are the key properties of 2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one has a molecular weight of 356.49 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-9-methoxy-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 71583864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).