2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide

C19H14N4O3S — CID 1105343

IUPAC2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)c(C#N)cc2c1
InChIInChI=1S/C19H14N4O3S/c1-12-5-6-17-13(7-12)8-14(10-20)19(22-17)27-11-18(24)21-15-3-2-4-16(9-15)23(25)26/h2-9H,11H2,1H3,(H,21,24)
InChIKeyMGFWZGSFNKWNKW-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.05
Rot. Bonds5

About 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide

2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 1105343) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
PubChem CID1105343
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)c(C#N)cc2c1
InChIInChI=1S/C19H14N4O3S/c1-12-5-6-17-13(7-12)8-14(10-20)19(22-17)27-11-18(24)21-15-3-2-4-16(9-15)23(25)26/h2-9H,11H2,1H3,(H,21,24)
InChIKeyMGFWZGSFNKWNKW-UHFFFAOYSA-N
XLogP4.05
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.05
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'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 1373542
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
6-methyl-2-(2-oxopropylsulfanyl)quinoline-3-carbonitrile
CID 865643
2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 4264154
N-(5-chloro-2-methylphenyl)-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 1207078
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 3207500
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 3207512
N-butan-2-yl-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 3207501
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812140
2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 3207702
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450389
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-cyclohexylacetamide
CID 865629

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide (CID 1105343) is 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide is Cc1ccc2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)c(C#N)cc2c1.
What is the InChIKey of 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The InChIKey is MGFWZGSFNKWNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-12-5-6-17-13(7-12)8-14(10-20)19(22-17)27-11-18(24)21-15-3-2-4-16(9-15)23(25)26/h2-9H,11H2,1H3,(H,21,24).
What are the key properties of 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 378.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 1105343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).