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

C19H19N3O2S — CID 8927523

IUPAC(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCc1ccc(CNC(=O)[C@@H](C)n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C19H19N3O2S/c1-12-7-9-14(10-8-12)11-20-17(23)13(2)22-18(24)15-5-3-4-6-16(15)21-19(22)25/h3-10,13H,11H2,1-2H3,(H,20,23)(H,21,25)/t13-/m1/s1
InChIKeyNQAHCZIAFIEDIA-CYBMUJFWSA-N
MW353.45 g/mol
LogP3.24
Rot. Bonds4

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

(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 8927523) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID8927523
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESCc1ccc(CNC(=O)[C@@H](C)n2c(=S)[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C19H19N3O2S/c1-12-7-9-14(10-8-12)11-20-17(23)13(2)22-18(24)15-5-3-4-6-16(15)21-19(22)25/h3-10,13H,11H2,1-2H3,(H,20,23)(H,21,25)/t13-/m1/s1
InChIKeyNQAHCZIAFIEDIA-CYBMUJFWSA-N
XLogP3.24
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.24
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

2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-pentylphenyl)propanamide
CID 42939385
(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
3-ethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27259827
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide
CID 4601863
N-[(4-methylphenyl)methyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 3715694
(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932140
2-(benzhydrylamino)-N-[(4-methylphenyl)methyl]propanamide
CID 46631037
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9248441
3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43396381

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 8927523) is (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is Cc1ccc(CNC(=O)[C@@H](C)n2c(=S)[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is NQAHCZIAFIEDIA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-12-7-9-14(10-8-12)11-20-17(23)13(2)22-18(24)15-5-3-4-6-16(15)21-19(22)25/h3-10,13H,11H2,1-2H3,(H,20,23)(H,21,25)/t13-/m1/s1.
What are the key properties of (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 353.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 8927523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).