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

C18H16N4O4S — CID 3386128

IUPAC2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O4S/c1-11(16(23)19-12-6-5-7-13(10-12)22(25)26)27-18-20-15-9-4-3-8-14(15)17(24)21(18)2/h3-11H,1-2H3,(H,19,23)
InChIKeyALSXMQWYOKCXHZ-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.96
Rot. Bonds5

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

2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide (PubChem CID 3386128) 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-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
PubChem CID3386128
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O4S/c1-11(16(23)19-12-6-5-7-13(10-12)22(25)26)27-18-20-15-9-4-3-8-14(15)17(24)21(18)2/h3-11H,1-2H3,(H,19,23)
InChIKeyALSXMQWYOKCXHZ-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-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 112780255
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 5039601
N-(4-fluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18078083
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421279
N-(2,6-difluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18091213
(2R)-N-(3-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2553422
(2S)-N-(3-nitrophenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2411535
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 7907611
N-[4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 18085161
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-pyridin-2-ylpropanamide
CID 23858759
N-(3-methyl-1,2-oxazol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51327601
(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid
CID 10539544

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide (CID 3386128) is 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide is CC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-nitrophenyl)propanamide?
The InChIKey is ALSXMQWYOKCXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-11(16(23)19-12-6-5-7-13(10-12)22(25)26)27-18-20-15-9-4-3-8-14(15)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-(3-nitrophenyl)propanamide?
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-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-(3-nitrophenyl)propanamide is sourced from PubChem (CID 3386128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).