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

C19H22N2OS — CID 903534

IUPAC2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
SMILESC=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C19H22N2OS/c1-5-11-21-17(22)15-16(20-18(21)23-6-2)14-10-8-7-9-13(14)12-19(15,3)4/h5,7-10H,1,6,11-12H2,2-4H3
InChIKeyGZVLJDIHXGMETB-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.04
Rot. Bonds4

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

2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one (PubChem CID 903534) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
PubChem CID903534
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
SMILESC=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C19H22N2OS/c1-5-11-21-17(22)15-16(20-18(21)23-6-2)14-10-8-7-9-13(14)12-19(15,3)4/h5,7-10H,1,6,11-12H2,2-4H3
InChIKeyGZVLJDIHXGMETB-UHFFFAOYSA-N
XLogP4.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one (CID 903534) is 2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one is C=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2.
What is the InChIKey of 2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The InChIKey is GZVLJDIHXGMETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-5-11-21-17(22)15-16(20-18(21)23-6-2)14-10-8-7-9-13(14)12-19(15,3)4/h5,7-10H,1,6,11-12H2,2-4H3.
What are the key properties of 2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one has a molecular weight of 326.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 903534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).