2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C30H33N3O3S — CID 51520165

IUPAC2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3c(C)cc(C)cc3C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C30H33N3O3S/c1-17-11-18(2)28(19(3)12-17)33-25(35)16-37-29-22(15-31)26(20-7-9-21(36-6)10-8-20)27-23(32-29)13-30(4,5)14-24(27)34/h7-12,26,32H,13-14,16H2,1-6H3,(H,33,35)/t26-/m1/s1
InChIKeyGQDYMPDAMNKIDZ-AREMUKBSSA-N
MW515.68 g/mol
LogP6.06
Rot. Bonds6

About 2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 51520165) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID51520165
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3c(C)cc(C)cc3C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C30H33N3O3S/c1-17-11-18(2)28(19(3)12-17)33-25(35)16-37-29-22(15-31)26(20-7-9-21(36-6)10-8-20)27-23(32-29)13-30(4,5)14-24(27)34/h7-12,26,32H,13-14,16H2,1-6H3,(H,33,35)/t26-/m1/s1
InChIKeyGQDYMPDAMNKIDZ-AREMUKBSSA-N
XLogP6.06
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[(4R)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 51518853
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 3658391
N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 98221080
ethyl 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
CID 661554
N-(5-chloro-2-methoxyphenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 98221111
(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51406046
(4S)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 28699207
N-(4-acetamidophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 3826086
2-[[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3716759
2-[[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2953317
N-(2-benzoyl-4-chlorophenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 98368011
N-(4-bromo-2,6-dimethylphenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126333593

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 51520165) is 2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is COc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3c(C)cc(C)cc3C)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is GQDYMPDAMNKIDZ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-17-11-18(2)28(19(3)12-17)33-25(35)16-37-29-22(15-31)26(20-7-9-21(36-6)10-8-20)27-23(32-29)13-30(4,5)14-24(27)34/h7-12,26,32H,13-14,16H2,1-6H3,(H,33,35)/t26-/m1/s1.
What are the key properties of 2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 515.68 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 51520165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).