N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide

C21H19N3OS — CID 2116332

IUPACN-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
SMILESCc1cc(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc12
InChIInChI=1S/C21H19N3OS/c1-16-14-20(23-19-11-6-5-10-18(16)19)26-15-21(25)24(13-7-12-22)17-8-3-2-4-9-17/h2-6,8-11,14H,7,13,15H2,1H3
InChIKeyWTWGANKQZZCCEQ-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.58
Rot. Bonds6

About N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide

N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide (PubChem CID 2116332) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
PubChem CID2116332
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC NameN-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
SMILESCc1cc(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc12
InChIInChI=1S/C21H19N3OS/c1-16-14-20(23-19-11-6-5-10-18(16)19)26-15-21(25)24(13-7-12-22)17-8-3-2-4-9-17/h2-6,8-11,14H,7,13,15H2,1H3
InChIKeyWTWGANKQZZCCEQ-UHFFFAOYSA-N
XLogP4.58
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 2161058
N-methyl-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2423564
N-(2-cyanoethyl)-2-(2-methylquinazolin-4-yl)sulfanyl-N-phenylacetamide
CID 84601919
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylacetamide
CID 2095376
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2607901
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 31098743
sodium 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 23698351
1-(2,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4019313
N-(2-cyanoethyl)-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-phenylacetamide
CID 46687618
N-(2-cyanoethyl)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 16541317

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide (CID 2116332) is N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide is Cc1cc(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc12.
What is the InChIKey of N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide?
The InChIKey is WTWGANKQZZCCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-16-14-20(23-19-11-6-5-10-18(16)19)26-15-21(25)24(13-7-12-22)17-8-3-2-4-9-17/h2-6,8-11,14H,7,13,15H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide?
N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide has a molecular weight of 361.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 2116332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).