2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

C27H27N3O2S — CID 3741665

IUPAC2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1ccccc1C1C(C#N)=C(SCC(=O)Nc2c(C)cccc2C)NC2=C1C(=O)CCC2
InChIInChI=1S/C27H27N3O2S/c1-16-8-4-5-11-19(16)24-20(14-28)27(29-21-12-7-13-22(31)25(21)24)33-15-23(32)30-26-17(2)9-6-10-18(26)3/h4-6,8-11,24,29H,7,12-13,15H2,1-3H3,(H,30,32)
InChIKeyDLYQGEVJQHIUTQ-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.41
Rot. Bonds5

About 2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 3741665) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID3741665
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1ccccc1C1C(C#N)=C(SCC(=O)Nc2c(C)cccc2C)NC2=C1C(=O)CCC2
InChIInChI=1S/C27H27N3O2S/c1-16-8-4-5-11-19(16)24-20(14-28)27(29-21-12-7-13-22(31)25(21)24)33-15-23(32)30-26-17(2)9-6-10-18(26)3/h4-6,8-11,24,29H,7,12-13,15H2,1-3H3,(H,30,32)
InChIKeyDLYQGEVJQHIUTQ-UHFFFAOYSA-N
XLogP5.41
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3905184
2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 51518814
2-[[(4R)-3-cyano-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1394367
2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 51518825
2-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518790
2-[[(4R)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 51518766
2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 51518841
2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 51518842
2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 51518831
2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1315308
N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 98278429
2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 3834388

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 3741665) is 2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is Cc1ccccc1C1C(C#N)=C(SCC(=O)Nc2c(C)cccc2C)NC2=C1C(=O)CCC2.
What is the InChIKey of 2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is DLYQGEVJQHIUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-16-8-4-5-11-19(16)24-20(14-28)27(29-21-12-7-13-22(31)25(21)24)33-15-23(32)30-26-17(2)9-6-10-18(26)3/h4-6,8-11,24,29H,7,12-13,15H2,1-3H3,(H,30,32).
What are the key properties of 2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 457.60 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 3741665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).