5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one

C28H34N2OS — CID 4067557

IUPAC5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
SMILESCCCCCSc1nc2c(c(=O)n1CCc1ccccc1)C(C)(CC)Cc1ccccc1-2
InChIInChI=1S/C28H34N2OS/c1-4-6-12-19-32-27-29-25-23-16-11-10-15-22(23)20-28(3,5-2)24(25)26(31)30(27)18-17-21-13-8-7-9-14-21/h7-11,13-16H,4-6,12,17-20H2,1-3H3
InChIKeyWNBYJUYNDCVARO-UHFFFAOYSA-N
MW446.66 g/mol
LogP6.66
Rot. Bonds9

About 5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one

5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one (PubChem CID 4067557) has the molecular formula C28H34N2OS and a molecular weight of 446.66 g/mol. Its IUPAC name is 5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
PubChem CID4067557
Molecular FormulaC28H34N2OS
Molecular Weight446.66 g/mol
Exact Mass446.24
IUPAC Name5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
SMILESCCCCCSc1nc2c(c(=O)n1CCc1ccccc1)C(C)(CC)Cc1ccccc1-2
InChIInChI=1S/C28H34N2OS/c1-4-6-12-19-32-27-29-25-23-16-11-10-15-22(23)20-28(3,5-2)24(25)26(31)30(27)18-17-21-13-8-7-9-14-21/h7-11,13-16H,4-6,12,17-20H2,1-3H3
InChIKeyWNBYJUYNDCVARO-UHFFFAOYSA-N
XLogP6.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one (CID 4067557) is 5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one is CCCCCSc1nc2c(c(=O)n1CCc1ccccc1)C(C)(CC)Cc1ccccc1-2.
What is the InChIKey of 5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one?
The InChIKey is WNBYJUYNDCVARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2OS/c1-4-6-12-19-32-27-29-25-23-16-11-10-15-22(23)20-28(3,5-2)24(25)26(31)30(27)18-17-21-13-8-7-9-14-21/h7-11,13-16H,4-6,12,17-20H2,1-3H3.
What are the key properties of 5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one?
5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one has a molecular weight of 446.66 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 4067557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).