4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide

C23H27BrN4O2S — CID 78356574

IUPAC4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide
SMILESCCCCN(C)CCNC(=O)c1ccc(CN2C(=O)C3C=C(Br)C=CC3=NC2=S)cc1
InChIInChI=1S/C23H27BrN4O2S/c1-3-4-12-27(2)13-11-25-21(29)17-7-5-16(6-8-17)15-28-22(30)19-14-18(24)9-10-20(19)26-23(28)31/h5-10,14,19H,3-4,11-13,15H2,1-2H3,(H,25,29)
InChIKeyBXFFJTGGSCETAA-UHFFFAOYSA-N
MW503.47 g/mol
LogP3.68
Rot. Bonds9

About 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide

4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide (PubChem CID 78356574) has the molecular formula C23H27BrN4O2S and a molecular weight of 503.47 g/mol. Its IUPAC name is 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide
PubChem CID78356574
Molecular FormulaC23H27BrN4O2S
Molecular Weight503.47 g/mol
Exact Mass502.10
IUPAC Name4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide
SMILESCCCCN(C)CCNC(=O)c1ccc(CN2C(=O)C3C=C(Br)C=CC3=NC2=S)cc1
InChIInChI=1S/C23H27BrN4O2S/c1-3-4-12-27(2)13-11-25-21(29)17-7-5-16(6-8-17)15-28-22(30)19-14-18(24)9-10-20(19)26-23(28)31/h5-10,14,19H,3-4,11-13,15H2,1-2H3,(H,25,29)
InChIKeyBXFFJTGGSCETAA-UHFFFAOYSA-N
XLogP3.68
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-prop-2-enylbenzamide
CID 78376279
ethyl 4-[4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 78418333
N-(3-butoxypropyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 27682911
4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 78377334
3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide
CID 73453170
1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139953389
3-[(4-chlorophenyl)methyl]-6-morpholin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 78341957
N-cyclopropyl-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide
CID 78340944
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-prop-2-enylbutanamide
CID 78379150
N-[3-[butyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20887651
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide
CID 119431505
N-[2-(dimethylamino)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 46774109

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide?
The IUPAC name of 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide (CID 78356574) is 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide.
What is the SMILES notation for 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide?
The canonical SMILES for 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide is CCCCN(C)CCNC(=O)c1ccc(CN2C(=O)C3C=C(Br)C=CC3=NC2=S)cc1.
What is the InChIKey of 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide?
The InChIKey is BXFFJTGGSCETAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O2S/c1-3-4-12-27(2)13-11-25-21(29)17-7-5-16(6-8-17)15-28-22(30)19-14-18(24)9-10-20(19)26-23(28)31/h5-10,14,19H,3-4,11-13,15H2,1-2H3,(H,25,29).
What are the key properties of 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide?
4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide has a molecular weight of 503.47 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide is sourced from PubChem (CID 78356574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).