5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one

C25H26N2OS — CID 3463492

IUPAC5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one
SMILESC=C(C)CSc1nc2c(c(=O)n1-c1ccccc1)C(C)(CC)Cc1ccccc1-2
InChIInChI=1S/C25H26N2OS/c1-5-25(4)15-18-11-9-10-14-20(18)22-21(25)23(28)27(19-12-7-6-8-13-19)24(26-22)29-16-17(2)3/h6-14H,2,5,15-16H2,1,3-4H3
InChIKeyMYDUJHBUWFUCOI-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.79
Rot. Bonds5

About 5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one

5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one (PubChem CID 3463492) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is 5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one
PubChem CID3463492
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one
SMILESC=C(C)CSc1nc2c(c(=O)n1-c1ccccc1)C(C)(CC)Cc1ccccc1-2
InChIInChI=1S/C25H26N2OS/c1-5-25(4)15-18-11-9-10-14-20(18)22-21(25)23(28)27(19-12-7-6-8-13-19)24(26-22)29-16-17(2)3/h6-14H,2,5,15-16H2,1,3-4H3
InChIKeyMYDUJHBUWFUCOI-UHFFFAOYSA-N
XLogP5.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one
CID 4313775
N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 2721930
ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-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 45133228
(5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one
CID 1297675
ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
CID 1397027
N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492109
N-(4-chlorophenyl)-2-[[(5R)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492110
9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-15-propyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896958
5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 4067557
5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 3850798
15-butyl-9,9-dimethyl-13-(2-methylprop-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 20896962
9-ethyl-9,15-dimethyl-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 20896944

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one (CID 3463492) is 5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one is C=C(C)CSc1nc2c(c(=O)n1-c1ccccc1)C(C)(CC)Cc1ccccc1-2.
What is the InChIKey of 5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one?
The InChIKey is MYDUJHBUWFUCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2OS/c1-5-25(4)15-18-11-9-10-14-20(18)22-21(25)23(28)27(19-12-7-6-8-13-19)24(26-22)29-16-17(2)3/h6-14H,2,5,15-16H2,1,3-4H3.
What are the key properties of 5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one?
5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one has a molecular weight of 402.56 g/mol, XLogP of 5.79, 5 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-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 3463492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).