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

C29H31N3O3S — CID 1394367

IUPAC2-[[(4R)-3-cyano-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCCOc1ccccc1[C@H]1C(C#N)=C(SCC(=O)Nc2c(C)cc(C)cc2C)NC2=C1C(=O)CCC2
InChIInChI=1S/C29H31N3O3S/c1-5-35-24-12-7-6-9-20(24)26-21(15-30)29(31-22-10-8-11-23(33)27(22)26)36-16-25(34)32-28-18(3)13-17(2)14-19(28)4/h6-7,9,12-14,26,31H,5,8,10-11,16H2,1-4H3,(H,32,34)/t26-/m0/s1
InChIKeyXRCOYDXNKCAAPF-SANMLTNESA-N
MW501.65 g/mol
LogP5.81
Rot. Bonds7

About 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

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 (PubChem CID 1394367) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(4R)-3-cyano-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID1394367
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name2-[[(4R)-3-cyano-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCCOc1ccccc1[C@H]1C(C#N)=C(SCC(=O)Nc2c(C)cc(C)cc2C)NC2=C1C(=O)CCC2
InChIInChI=1S/C29H31N3O3S/c1-5-35-24-12-7-6-9-20(24)26-21(15-30)29(31-22-10-8-11-23(33)27(22)26)36-16-25(34)32-28-18(3)13-17(2)14-19(28)4/h6-7,9,12-14,26,31H,5,8,10-11,16H2,1-4H3,(H,32,34)/t26-/m0/s1
InChIKeyXRCOYDXNKCAAPF-SANMLTNESA-N
XLogP5.81
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
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-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 51518825
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-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1385067
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-(2,3-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
ethyl 2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetate
CID 51518870
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-[[(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-[(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-[[(4R)-3-cyano-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccccc1[C@H]1C(C#N)=C(SCC(=O)Nc2c(C)cc(C)cc2C)NC2=C1C(=O)CCC2.
What is the InChIKey of 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?
The InChIKey is XRCOYDXNKCAAPF-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-5-35-24-12-7-6-9-20(24)26-21(15-30)29(31-22-10-8-11-23(33)27(22)26)36-16-25(34)32-28-18(3)13-17(2)14-19(28)4/h6-7,9,12-14,26,31H,5,8,10-11,16H2,1-4H3,(H,32,34)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 501.65 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1394367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).