2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide

C25H22N4O4S — CID 46788786

IUPAC2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCc1cccc(-n2c(SC(C)C(=O)Nc3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)c1C
InChIInChI=1S/C25H22N4O4S/c1-15-9-8-14-21(16(15)2)28-24(31)18-10-4-5-11-19(18)27-25(28)34-17(3)23(30)26-20-12-6-7-13-22(20)29(32)33/h4-14,17H,1-3H3,(H,26,30)
InChIKeyAHEOBABPLNTCEY-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.03
Rot. Bonds6

About 2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide

2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide (PubChem CID 46788786) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
PubChem CID46788786
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCc1cccc(-n2c(SC(C)C(=O)Nc3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)c1C
InChIInChI=1S/C25H22N4O4S/c1-15-9-8-14-21(16(15)2)28-24(31)18-10-4-5-11-19(18)27-25(28)34-17(3)23(30)26-20-12-6-7-13-22(20)29(32)33/h4-14,17H,1-3H3,(H,26,30)
InChIKeyAHEOBABPLNTCEY-UHFFFAOYSA-N
XLogP5.03
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.03
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

N-(2,6-dimethylphenyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014229
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
CID 46629266
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 5039601
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 46616806
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
N-naphthalen-1-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23970506
N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7419012
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570009
N-(2-methoxy-5-methylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55417263
N-(4-acetylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55317414
(2S)-N-(methylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8873683

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
The IUPAC name of 2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide (CID 46788786) is 2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide is Cc1cccc(-n2c(SC(C)C(=O)Nc3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)c1C.
What is the InChIKey of 2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
The InChIKey is AHEOBABPLNTCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-15-9-8-14-21(16(15)2)28-24(31)18-10-4-5-11-19(18)27-25(28)34-17(3)23(30)26-20-12-6-7-13-22(20)29(32)33/h4-14,17H,1-3H3,(H,26,30).
What are the key properties of 2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide has a molecular weight of 474.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 46788786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).