2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide

C24H20N4O4S — CID 112780255

IUPAC2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O4S/c1-16(22(29)25-18-10-7-11-19(14-18)28(31)32)33-24-26-21-13-6-5-12-20(21)23(30)27(24)15-17-8-3-2-4-9-17/h2-14,16H,15H2,1H3,(H,25,29)
InChIKeyLJAVIGPZZGPCBD-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.47
Rot. Bonds7

About 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide (PubChem CID 112780255) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
PubChem CID112780255
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O4S/c1-16(22(29)25-18-10-7-11-19(14-18)28(31)32)33-24-26-21-13-6-5-12-20(21)23(30)27(24)15-17-8-3-2-4-9-17/h2-14,16H,15H2,1H3,(H,25,29)
InChIKeyLJAVIGPZZGPCBD-UHFFFAOYSA-N
XLogP4.47
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 3386128
2-[4-oxo-3-[(4-sulfamoylphenyl)methyl]quinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 165417008
3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
N-[4-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 112780266
N-(2-chloro-4-nitrophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46787480
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112780256
(2S)-N-(3-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 9360732
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-pyridin-4-ylpropanamide
CID 23858762
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 4814030
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4782041
(2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7455812

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide (CID 112780255) is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide is CC(Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide?
The InChIKey is LJAVIGPZZGPCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-16(22(29)25-18-10-7-11-19(14-18)28(31)32)33-24-26-21-13-6-5-12-20(21)23(30)27(24)15-17-8-3-2-4-9-17/h2-14,16H,15H2,1H3,(H,25,29).
What are the key properties of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide?
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide has a molecular weight of 460.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 112780255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).