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'}

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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).