5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one

C27H32N2OS — CID 4313775

IUPAC5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one
SMILESCCCCCCSc1nc2c(c(=O)n1-c1ccccc1)C(C)(CC)Cc1ccccc1-2
InChIInChI=1S/C27H32N2OS/c1-4-6-7-13-18-31-26-28-24-22-17-12-11-14-20(22)19-27(3,5-2)23(24)25(30)29(26)21-15-9-8-10-16-21/h8-12,14-17H,4-7,13,18-19H2,1-3H3
InChIKeyKNPFGFHJBVFRNV-UHFFFAOYSA-N
MW432.63 g/mol
LogP6.80
Rot. Bonds8

About 5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one

5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one (PubChem CID 4313775) has the molecular formula C27H32N2OS and a molecular weight of 432.63 g/mol. Its IUPAC name is 5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one
PubChem CID4313775
Molecular FormulaC27H32N2OS
Molecular Weight432.63 g/mol
Exact Mass432.22
IUPAC Name5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one
SMILESCCCCCCSc1nc2c(c(=O)n1-c1ccccc1)C(C)(CC)Cc1ccccc1-2
InChIInChI=1S/C27H32N2OS/c1-4-6-7-13-18-31-26-28-24-22-17-12-11-14-20(22)19-27(3,5-2)23(24)25(30)29(26)21-15-9-8-10-16-21/h8-12,14-17H,4-7,13,18-19H2,1-3H3
InChIKeyKNPFGFHJBVFRNV-UHFFFAOYSA-N
XLogP6.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-ethyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3-phenyl-6H-benzo[h]quinazolin-4-one
CID 3463492
5-ethyl-5-methyl-2-pentylsulfanyl-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 4067557
N-benzhydryl-2-[[(5S)-5-ethyl-5-methyl-4-oxo-3-phenyl-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 2721930
(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
(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
5-ethyl-5-methyl-2-(3-methylbutylsulfanyl)-3-(2-phenylethyl)-6H-benzo[h]quinazolin-4-one
CID 3850798
9,15-diethyl-9-methyl-13-methylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896906
5-ethyl-5-methyl-2-propylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135408917
(5S)-3-benzyl-5-ethyl-5-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6H-benzo[h]quinazolin-4-one
CID 1297675
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
5-ethyl-3-(2-hydroxyethyl)-5-methyl-2-phenyl-6H-benzo[h]quinazolin-4-one
CID 3732366

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one (CID 4313775) is 5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one is CCCCCCSc1nc2c(c(=O)n1-c1ccccc1)C(C)(CC)Cc1ccccc1-2.
What is the InChIKey of 5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one?
The InChIKey is KNPFGFHJBVFRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2OS/c1-4-6-7-13-18-31-26-28-24-22-17-12-11-14-20(22)19-27(3,5-2)23(24)25(30)29(26)21-15-9-8-10-16-21/h8-12,14-17H,4-7,13,18-19H2,1-3H3.
What are the key properties of 5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one?
5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one has a molecular weight of 432.63 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-hexylsulfanyl-5-methyl-3-phenyl-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 4313775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).