2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide

C22H21N3OS — CID 1207153

IUPAC2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)c1
InChIInChI=1S/C22H21N3OS/c1-13-5-6-15(3)19(9-13)24-20(26)12-27-22-17(11-23)10-18-14(2)7-8-16(4)21(18)25-22/h5-10H,12H2,1-4H3,(H,24,26)
InChIKeyPFWMEQSRUQCOLP-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.07
Rot. Bonds4

About 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide

2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide (PubChem CID 1207153) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
PubChem CID1207153
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)c1
InChIInChI=1S/C22H21N3OS/c1-13-5-6-15(3)19(9-13)24-20(26)12-27-22-17(11-23)10-18-14(2)7-8-16(4)21(18)25-22/h5-10H,12H2,1-4H3,(H,24,26)
InChIKeyPFWMEQSRUQCOLP-UHFFFAOYSA-N
XLogP5.07
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1207152
2-(3-cyano-6,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 3207807
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 1374606
N-(3-acetylphenyl)-2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetamide
CID 1450219
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 865131
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 1450202
N-(5-chloro-2-methylphenyl)-2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetamide
CID 1207078
2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 3207714
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 995950
N-(4-methylphenyl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1169552
2-(3-cyano-6,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 3207775
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 1176859

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide (CID 1207153) is 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)c1.
What is the InChIKey of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is PFWMEQSRUQCOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-13-5-6-15(3)19(9-13)24-20(26)12-27-22-17(11-23)10-18-14(2)7-8-16(4)21(18)25-22/h5-10H,12H2,1-4H3,(H,24,26).
What are the key properties of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide?
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 375.50 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 1207153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).