6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide

C22H24BrN3O2S — CID 4601863

IUPAC6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide
SMILESCc1ccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H24BrN3O2S/c1-15-6-8-16(9-7-15)14-24-20(27)5-3-2-4-12-26-21(28)18-13-17(23)10-11-19(18)25-22(26)29/h6-11,13H,2-5,12,14H2,1H3,(H,24,27)(H,25,29)
InChIKeyAXPOTBOWPSZLPJ-UHFFFAOYSA-N
MW474.42 g/mol
LogP5.01
Rot. Bonds8

About 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide

6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide (PubChem CID 4601863) has the molecular formula C22H24BrN3O2S and a molecular weight of 474.42 g/mol. Its IUPAC name is 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide.

Molecular Properties

Compound Name6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide
PubChem CID4601863
Molecular FormulaC22H24BrN3O2S
Molecular Weight474.42 g/mol
Exact Mass473.08
IUPAC Name6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide
SMILESCc1ccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C22H24BrN3O2S/c1-15-6-8-16(9-7-15)14-24-20(27)5-3-2-4-12-26-21(28)18-13-17(23)10-11-19(18)25-22(26)29/h6-11,13H,2-5,12,14H2,1H3,(H,24,27)(H,25,29)
InChIKeyAXPOTBOWPSZLPJ-UHFFFAOYSA-N
XLogP5.01
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide with MolForge

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Related Compounds

N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 15988164
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
CID 4302416
2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium
CID 5111169
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide
CID 5111170
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
CID 5059985
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide
CID 4225067
N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 31218879
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]hexanamide
CID 24551341

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide?
The IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide (CID 4601863) is 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide.
What is the SMILES notation for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide?
The canonical SMILES for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide is Cc1ccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide?
The InChIKey is AXPOTBOWPSZLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2S/c1-15-6-8-16(9-7-15)14-24-20(27)5-3-2-4-12-26-21(28)18-13-17(23)10-11-19(18)25-22(26)29/h6-11,13H,2-5,12,14H2,1H3,(H,24,27)(H,25,29).
What are the key properties of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide?
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide has a molecular weight of 474.42 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide is sourced from PubChem (CID 4601863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).