4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide

C23H27BrN4O2S — CID 4648579

IUPAC4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide
SMILESCCCCN(C)CCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)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/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyAQYUSJVRUBWSQH-UHFFFAOYSA-N
MW503.47 g/mol
LogP4.33
Rot. Bonds9

About 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide

4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide (PubChem CID 4648579) 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-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide
PubChem CID4648579
Molecular FormulaC23H27BrN4O2S
Molecular Weight503.47 g/mol
Exact Mass502.10
IUPAC Name4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide
SMILESCCCCN(C)CCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)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/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyAQYUSJVRUBWSQH-UHFFFAOYSA-N
XLogP4.33
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide with MolForge

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Related Compounds

3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887
2-(4-Bromo-phenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 3117357
3-(4-Bromophenyl)-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one
CID 767296
3-Benzyl-2-mercapto-3H-quinazolin-4-one
CID 674526
3-benzyl-6-bromo-2-mercapto-4(3H)-quinazolinone
CID 2981158
2-(4-Bromophenyl)-3-(2-diethylaminoethyl)-1,2-dihydroquinazolin-4-one
CID 2888798
3-(2-bromophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 11427575
N-benzyl-2-(6-bromo-2-methyl-4-oxoquinolin-1-yl)acetamide
CID 1418363
3-[(4-Methylphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 2271911
2-(4-Methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-dihydroquinazolin-4-one
CID 2815279
3-[2-(4-benzyl-1-piperazinyl)ethyl]-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
CID 1243401
3-[3-(4-phenylpiperazin-1-yl)propyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 1243678

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide?
The IUPAC name of 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide (CID 4648579) is 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide.
What is the SMILES notation for 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide?
The canonical SMILES for 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide is CCCCN(C)CCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide?
The InChIKey is AQYUSJVRUBWSQH-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/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,25,29)(H,26,31).
What are the key properties of 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide?
4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide has a molecular weight of 503.47 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide is sourced from PubChem (CID 4648579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).