2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide

C18H16N4O3S — CID 84601709

IUPAC2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide
SMILESCc1nc(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIInChI=1S/C18H16N4O3S/c1-11(17(23)21-13-7-9-14(10-8-13)22(24)25)26-18-15-5-3-4-6-16(15)19-12(2)20-18/h3-11H,1-2H3,(H,21,23)
InChIKeyNPVZYDFWYDQGFW-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.97
Rot. Bonds5

About 2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide

2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide (PubChem CID 84601709) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide
PubChem CID84601709
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide
SMILESCc1nc(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIInChI=1S/C18H16N4O3S/c1-11(17(23)21-13-7-9-14(10-8-13)22(24)25)26-18-15-5-3-4-6-16(15)19-12(2)20-18/h3-11H,1-2H3,(H,21,23)
InChIKeyNPVZYDFWYDQGFW-UHFFFAOYSA-N
XLogP3.97
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(4-acetamidophenyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7133858
2-(2-methylquinazolin-4-yl)sulfanyl-N-naphthalen-2-ylpropanamide
CID 78452622
N-(3-cyanophenyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78452550
(2R)-N-(3-chlorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7133868
N-[4-[2-(2-methylquinazolin-4-yl)sulfanylpropanoyl]phenyl]acetamide
CID 84601741
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78667507
N-benzyl-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78452543
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 51319487
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145064
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145059
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide?
The IUPAC name of 2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide (CID 84601709) is 2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide is Cc1nc(SC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1.
What is the InChIKey of 2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide?
The InChIKey is NPVZYDFWYDQGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-11(17(23)21-13-7-9-14(10-8-13)22(24)25)26-18-15-5-3-4-6-16(15)19-12(2)20-18/h3-11H,1-2H3,(H,21,23).
What are the key properties of 2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide?
2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide has a molecular weight of 368.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylquinazolin-4-yl)sulfanyl-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 84601709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).