N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C22H23N3O2S — CID 55478278

IUPACN-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCc1ccc(C(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)C2CC2)cc1
InChIInChI=1S/C22H23N3O2S/c1-14-6-8-15(9-7-14)20(16-10-11-16)24-19(26)12-13-25-21(27)17-4-2-3-5-18(17)23-22(25)28/h2-9,16,20H,10-13H2,1H3,(H,23,28)(H,24,26)
InChIKeyAKPOYVIWSULLED-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.03
Rot. Bonds6

About N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 55478278) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID55478278
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCc1ccc(C(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)C2CC2)cc1
InChIInChI=1S/C22H23N3O2S/c1-14-6-8-15(9-7-14)20(16-10-11-16)24-19(26)12-13-25-21(27)17-4-2-3-5-18(17)23-22(25)28/h2-9,16,20H,10-13H2,1H3,(H,23,28)(H,24,26)
InChIKeyAKPOYVIWSULLED-UHFFFAOYSA-N
XLogP4.03
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.03
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-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 46564116
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N-(4-hydroxy-3-methylbutan-2-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 119042934
N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 124574296
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 51210850
N-[(1R)-1-cyano-2,2-dimethylpropyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 97039092
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 55502477
N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 99812106
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
N-[cyclopropyl-(4-methylphenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55478188
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51210911

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 55478278) is N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is Cc1ccc(C(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is AKPOYVIWSULLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14-6-8-15(9-7-14)20(16-10-11-16)24-19(26)12-13-25-21(27)17-4-2-3-5-18(17)23-22(25)28/h2-9,16,20H,10-13H2,1H3,(H,23,28)(H,24,26).
What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 393.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 55478278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).