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

C18H16N4O4S — CID 5039601

IUPAC2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S/c1-11(16(23)19-14-9-5-6-10-15(14)22(25)26)27-18-20-13-8-4-3-7-12(13)17(24)21(18)2/h3-11H,1-2H3,(H,19,23)
InChIKeyCZPMLYWGGBDQMW-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.96
Rot. Bonds5

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

2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide (PubChem CID 5039601) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
PubChem CID5039601
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S/c1-11(16(23)19-14-9-5-6-10-15(14)22(25)26)27-18-20-13-8-4-3-7-12(13)17(24)21(18)2/h3-11H,1-2H3,(H,19,23)
InChIKeyCZPMLYWGGBDQMW-UHFFFAOYSA-N
XLogP2.96
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.96
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-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 46788786
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 3386128
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 3432906
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-pyridin-2-ylpropanamide
CID 23858759
N-(2,6-difluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18091213
N-(4-fluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18078083
(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid
CID 10539544
N-(3-methyl-1,2-oxazol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51327601
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
N-(2-chlorophenyl)-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 55752307
(2R)-N-(2-fluorophenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427759
(2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329785

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The IUPAC name of 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide (CID 5039601) is 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide is CC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The InChIKey is CZPMLYWGGBDQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-11(16(23)19-14-9-5-6-10-15(14)22(25)26)27-18-20-13-8-4-3-7-12(13)17(24)21(18)2/h3-11H,1-2H3,(H,19,23).
What are the key properties of 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide has a molecular weight of 384.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 5039601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).