4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide

C24H26BrN3O2S — CID 78356631

IUPAC4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(CN2C(=O)C3CC(Br)CCC3NC2=S)cc1
InChIInChI=1S/C24H26BrN3O2S/c25-19-10-11-21-20(14-19)23(30)28(24(31)27-21)15-17-6-8-18(9-7-17)22(29)26-13-12-16-4-2-1-3-5-16/h1-9,19-21H,10-15H2,(H,26,29)(H,27,31)
InChIKeyHQFJPTJSKNFSFZ-UHFFFAOYSA-N
MW500.46 g/mol
LogP3.81
Rot. Bonds6

About 4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide

4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide (PubChem CID 78356631) has the molecular formula C24H26BrN3O2S and a molecular weight of 500.46 g/mol. Its IUPAC name is 4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide
PubChem CID78356631
Molecular FormulaC24H26BrN3O2S
Molecular Weight500.46 g/mol
Exact Mass499.09
IUPAC Name4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(CN2C(=O)C3CC(Br)CCC3NC2=S)cc1
InChIInChI=1S/C24H26BrN3O2S/c25-19-10-11-21-20(14-19)23(30)28(24(31)27-21)15-17-6-8-18(9-7-17)22(29)26-13-12-16-4-2-1-3-5-16/h1-9,19-21H,10-15H2,(H,26,29)(H,27,31)
InChIKeyHQFJPTJSKNFSFZ-UHFFFAOYSA-N
XLogP3.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide with MolForge

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Related Compounds

methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531728
6-bromo-3-[[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78356639
4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(2-phenylethyl)benzamide
CID 95183120
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-bromo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78314840
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78343155
3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
4-[(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 78295303
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]benzamide
CID 71890893
7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78315540
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
4-iodo-N-(2-phenylethyl)benzamide
CID 1348743

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide (CID 78356631) is 4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1ccc(CN2C(=O)C3CC(Br)CCC3NC2=S)cc1.
What is the InChIKey of 4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide?
The InChIKey is HQFJPTJSKNFSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O2S/c25-19-10-11-21-20(14-19)23(30)28(24(31)27-21)15-17-6-8-18(9-7-17)22(29)26-13-12-16-4-2-1-3-5-16/h1-9,19-21H,10-15H2,(H,26,29)(H,27,31).
What are the key properties of 4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide?
4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide has a molecular weight of 500.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 78356631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).