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

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

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Related Compounds

5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 4067557
(5R)-5-ethyl-2-hydrazinyl-5-methyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 7509543
9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one
CID 3845495
(5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one
CID 1297675
5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one
CID 4313775
5-ethyl-3-(2-hydroxyethyl)-5-methyl-2-phenyl-6H-benzo[h]quinazolin-4-one
CID 3732366
(9R)-13-butylsulfanyl-9-ethyl-9,15-dimethyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 51551128
5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one
CID 3463492
(9S)-9-ethyl-9-methyl-15-(2-methylpropyl)-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 51551192
ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
CID 51551208
(9S)-15-butyl-9-ethyl-13-ethylsulfanyl-9-methyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 51551075
N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 2721930

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).