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

C27H27N3O2S — CID 51518814

IUPAC2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3C)C3=C(CCCC3=O)N2)c(C)c1
InChIInChI=1S/C27H27N3O2S/c1-16-11-12-21(18(3)13-16)29-24(32)15-33-27-20(14-28)25(19-8-5-4-7-17(19)2)26-22(30-27)9-6-10-23(26)31/h4-5,7-8,11-13,25,30H,6,9-10,15H2,1-3H3,(H,29,32)/t25-/m0/s1
InChIKeyGLXWXOFTIHABRR-VWLOTQADSA-N
MW457.60 g/mol
LogP5.41
Rot. Bonds5

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

2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 51518814) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID51518814
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3C)C3=C(CCCC3=O)N2)c(C)c1
InChIInChI=1S/C27H27N3O2S/c1-16-11-12-21(18(3)13-16)29-24(32)15-33-27-20(14-28)25(19-8-5-4-7-17(19)2)26-22(30-27)9-6-10-23(26)31/h4-5,7-8,11-13,25,30H,6,9-10,15H2,1-3H3,(H,29,32)/t25-/m0/s1
InChIKeyGLXWXOFTIHABRR-VWLOTQADSA-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-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

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
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-[[(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-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1394367
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-[2-(trifluoromethyl)phenyl]acetamide
CID 1315308
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
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-[[(4S)-4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 51518785

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 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) is 2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3C)C3=C(CCCC3=O)N2)c(C)c1.
What is the InChIKey of 2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is GLXWXOFTIHABRR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-16-11-12-21(18(3)13-16)29-24(32)15-33-27-20(14-28)25(19-8-5-4-7-17(19)2)26-22(30-27)9-6-10-23(26)31/h4-5,7-8,11-13,25,30H,6,9-10,15H2,1-3H3,(H,29,32)/t25-/m0/s1.
What are the key properties of 2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-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-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 51518814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).