2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide

C22H25N3O2S — CID 42939385

IUPAC2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide
SMILESCCCCCc1ccc(NC(=O)C(C)n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C22H25N3O2S/c1-3-4-5-8-16-11-13-17(14-12-16)23-20(26)15(2)25-21(27)18-9-6-7-10-19(18)24-22(25)28/h6-7,9-15H,3-5,8H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyQOOXJLCLHRZYBR-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.99
Rot. Bonds7

About 2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide

2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide (PubChem CID 42939385) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide.

Molecular Properties

Compound Name2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide
PubChem CID42939385
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide
SMILESCCCCCc1ccc(NC(=O)C(C)n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C22H25N3O2S/c1-3-4-5-8-16-11-13-17(14-12-16)23-20(26)15(2)25-21(27)18-9-6-7-10-19(18)24-22(25)28/h6-7,9-15H,3-5,8H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyQOOXJLCLHRZYBR-UHFFFAOYSA-N
XLogP4.99
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4909703
(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 8927523
N-(4-acetamidophenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4910445
N-(4-acetylphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4911728
(2S)-N-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 39618489
(2R)-N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 8927315
3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43372394
(2S,3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
CID 45483299
(3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
CID 70668692
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43043606
3-amino-2-methyl-N-(4-pentylphenyl)propanamide
CID 62670377
3-(4-dodecylphenyl)-1,1-diphenylurea
CID 14256057

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide?
The IUPAC name of 2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide (CID 42939385) is 2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide.
What is the SMILES notation for 2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide?
The canonical SMILES for 2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide is CCCCCc1ccc(NC(=O)C(C)n2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide?
The InChIKey is QOOXJLCLHRZYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-3-4-5-8-16-11-13-17(14-12-16)23-20(26)15(2)25-21(27)18-9-6-7-10-19(18)24-22(25)28/h6-7,9-15H,3-5,8H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of 2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide?
2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide is sourced from PubChem (CID 42939385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).