6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide

C21H28BrN3O2S — CID 73217875

IUPAC6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide
SMILESCC1CCC(NC(=O)CCCCCN2C(=O)C3C=C(Br)C=CC3=NC2=S)CC1
InChIInChI=1S/C21H28BrN3O2S/c1-14-6-9-16(10-7-14)23-19(26)5-3-2-4-12-25-20(27)17-13-15(22)8-11-18(17)24-21(25)28/h8,11,13-14,16-17H,2-7,9-10,12H2,1H3,(H,23,26)
InChIKeySAUMVHISGSGAMM-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.27
Rot. Bonds7

About 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide

6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide (PubChem CID 73217875) has the molecular formula C21H28BrN3O2S and a molecular weight of 466.45 g/mol. Its IUPAC name is 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide.

Molecular Properties

Compound Name6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide
PubChem CID73217875
Molecular FormulaC21H28BrN3O2S
Molecular Weight466.45 g/mol
Exact Mass465.11
IUPAC Name6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide
SMILESCC1CCC(NC(=O)CCCCCN2C(=O)C3C=C(Br)C=CC3=NC2=S)CC1
InChIInChI=1S/C21H28BrN3O2S/c1-14-6-9-16(10-7-14)23-19(26)5-3-2-4-12-25-20(27)17-13-15(22)8-11-18(17)24-21(25)28/h8,11,13-14,16-17H,2-7,9-10,12H2,1H3,(H,23,26)
InChIKeySAUMVHISGSGAMM-UHFFFAOYSA-N
XLogP4.27
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide?
The IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide (CID 73217875) is 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide.
What is the SMILES notation for 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide?
The canonical SMILES for 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide is CC1CCC(NC(=O)CCCCCN2C(=O)C3C=C(Br)C=CC3=NC2=S)CC1.
What is the InChIKey of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide?
The InChIKey is SAUMVHISGSGAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O2S/c1-14-6-9-16(10-7-14)23-19(26)5-3-2-4-12-25-20(27)17-13-15(22)8-11-18(17)24-21(25)28/h8,11,13-14,16-17H,2-7,9-10,12H2,1H3,(H,23,26).
What are the key properties of 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide?
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide has a molecular weight of 466.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(4-methylcyclohexyl)hexanamide is sourced from PubChem (CID 73217875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).