2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide

C20H16N4O4S — CID 3138422

IUPAC2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O4S/c1-12-3-4-13-8-14(10-21)20(23-17(13)7-12)29-11-19(25)22-16-6-5-15(28-2)9-18(16)24(26)27/h3-9H,11H2,1-2H3,(H,22,25)
InChIKeyMDOLBFZBMSTINR-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.06
Rot. Bonds6

About 2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide

2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 3138422) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID3138422
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O4S/c1-12-3-4-13-8-14(10-21)20(23-17(13)7-12)29-11-19(25)22-16-6-5-15(28-2)9-18(16)24(26)27/h3-9H,11H2,1-2H3,(H,22,25)
InChIKeyMDOLBFZBMSTINR-UHFFFAOYSA-N
XLogP4.06
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.06
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-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 45032045
2-(3-cyano-7-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450481
2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3128562
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1450405
methyl 2-[[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1374306
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 1151269
N-(2-chlorophenyl)-2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetamide
CID 1076923
methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1151265
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide
CID 1164444
2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 23798506
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide (CID 3138422) is 2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is MDOLBFZBMSTINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-12-3-4-13-8-14(10-21)20(23-17(13)7-12)29-11-19(25)22-16-6-5-15(28-2)9-18(16)24(26)27/h3-9H,11H2,1-2H3,(H,22,25).
What are the key properties of 2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 408.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 3138422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).