4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide

C20H26BrN3O2S — CID 74742218

IUPAC4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide
SMILESCC1CCCC(NC(=O)CCCN2C(=O)C3C=C(Br)C=CC3=NC2=S)C1C
InChIInChI=1S/C20H26BrN3O2S/c1-12-5-3-6-16(13(12)2)22-18(25)7-4-10-24-19(26)15-11-14(21)8-9-17(15)23-20(24)27/h8-9,11-13,15-16H,3-7,10H2,1-2H3,(H,22,25)
InChIKeyDZDASQPAJMLOFU-UHFFFAOYSA-N
MW452.42 g/mol
LogP3.74
Rot. Bonds5

About 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide

4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide (PubChem CID 74742218) has the molecular formula C20H26BrN3O2S and a molecular weight of 452.42 g/mol. Its IUPAC name is 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide.

Molecular Properties

Compound Name4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide
PubChem CID74742218
Molecular FormulaC20H26BrN3O2S
Molecular Weight452.42 g/mol
Exact Mass451.09
IUPAC Name4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide
SMILESCC1CCCC(NC(=O)CCCN2C(=O)C3C=C(Br)C=CC3=NC2=S)C1C
InChIInChI=1S/C20H26BrN3O2S/c1-12-5-3-6-16(13(12)2)22-18(25)7-4-10-24-19(26)15-11-14(21)8-9-17(15)23-20(24)27/h8-9,11-13,15-16H,3-7,10H2,1-2H3,(H,22,25)
InChIKeyDZDASQPAJMLOFU-UHFFFAOYSA-N
XLogP3.74
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide?
The IUPAC name of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide (CID 74742218) is 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide.
What is the SMILES notation for 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide?
The canonical SMILES for 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide is CC1CCCC(NC(=O)CCCN2C(=O)C3C=C(Br)C=CC3=NC2=S)C1C.
What is the InChIKey of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide?
The InChIKey is DZDASQPAJMLOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O2S/c1-12-5-3-6-16(13(12)2)22-18(25)7-4-10-24-19(26)15-11-14(21)8-9-17(15)23-20(24)27/h8-9,11-13,15-16H,3-7,10H2,1-2H3,(H,22,25).
What are the key properties of 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide?
4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide has a molecular weight of 452.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-(2,3-dimethylcyclohexyl)butanamide is sourced from PubChem (CID 74742218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).