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

C28H34N2OS — CID 3850798

IUPAC5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(SCCC(C)C)n(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C28H34N2OS/c1-5-28(4)19-22-13-9-10-14-23(22)25-24(28)26(31)30(17-15-21-11-7-6-8-12-21)27(29-25)32-18-16-20(2)3/h6-14,20H,5,15-19H2,1-4H3
InChIKeyZLJRUXPGTDLMAP-UHFFFAOYSA-N
MW446.66 g/mol
LogP6.51
Rot. Bonds8

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

5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one (PubChem CID 3850798) has the molecular formula C28H34N2OS and a molecular weight of 446.66 g/mol. Its IUPAC name is 5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
PubChem CID3850798
Molecular FormulaC28H34N2OS
Molecular Weight446.66 g/mol
Exact Mass446.24
IUPAC Name5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(SCCC(C)C)n(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C28H34N2OS/c1-5-28(4)19-22-13-9-10-14-23(22)25-24(28)26(31)30(17-15-21-11-7-6-8-12-21)27(29-25)32-18-16-20(2)3/h6-14,20H,5,15-19H2,1-4H3
InChIKeyZLJRUXPGTDLMAP-UHFFFAOYSA-N
XLogP6.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one (CID 3850798) is 5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one is CCC1(C)Cc2ccccc2-c2nc(SCCC(C)C)n(CCc3ccccc3)c(=O)c21.
What is the InChIKey of 5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one?
The InChIKey is ZLJRUXPGTDLMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2OS/c1-5-28(4)19-22-13-9-10-14-23(22)25-24(28)26(31)30(17-15-21-11-7-6-8-12-21)27(29-25)32-18-16-20(2)3/h6-14,20H,5,15-19H2,1-4H3.
What are the key properties of 5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one?
5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one has a molecular weight of 446.66 g/mol, XLogP of 6.51, 8 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-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 3850798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).