N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide

C19H18BrN3O2S — CID 3367901

IUPACN-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccccc1
InChIInChI=1S/C19H18BrN3O2S/c20-14-8-9-16-15(11-14)18(25)23(19(26)22-16)10-4-7-17(24)21-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,24)(H,22,26)
InChIKeyWGGVVYWTZFMBHS-UHFFFAOYSA-N
MW432.34 g/mol
LogP3.92
Rot. Bonds6

About N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide

N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (PubChem CID 3367901) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
PubChem CID3367901
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC NameN-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
SMILESO=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccccc1
InChIInChI=1S/C19H18BrN3O2S/c20-14-8-9-16-15(11-14)18(25)23(19(26)22-16)10-4-7-17(24)21-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,24)(H,22,26)
InChIKeyWGGVVYWTZFMBHS-UHFFFAOYSA-N
XLogP3.92
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide
CID 4601863
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
CID 5059985
4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 15988164
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
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
N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 5161712
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide
CID 5111170
4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide
CID 4225067
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 N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The IUPAC name of N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide (CID 3367901) is N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide.
What is the SMILES notation for N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The canonical SMILES for N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
The InChIKey is WGGVVYWTZFMBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c20-14-8-9-16-15(11-14)18(25)23(19(26)22-16)10-4-7-17(24)21-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,24)(H,22,26).
What are the key properties of N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide?
N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide has a molecular weight of 432.34 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide is sourced from PubChem (CID 3367901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).