(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C22H26N2O2S — CID 51406046

IUPAC(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCSC1=C(C#N)[C@@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C22H26N2O2S/c1-5-10-27-21-16(13-23)19(14-6-8-15(26-4)9-7-14)20-17(24-21)11-22(2,3)12-18(20)25/h6-9,19,24H,5,10-12H2,1-4H3/t19-/m1/s1
InChIKeyJGXSKDZIWDCERY-LJQANCHMSA-N
MW382.53 g/mol
LogP4.90
Rot. Bonds5

About (4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile

(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 51406046) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID51406046
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCSC1=C(C#N)[C@@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C22H26N2O2S/c1-5-10-27-21-16(13-23)19(14-6-8-15(26-4)9-7-14)20-17(24-21)11-22(2,3)12-18(20)25/h6-9,19,24H,5,10-12H2,1-4H3/t19-/m1/s1
InChIKeyJGXSKDZIWDCERY-LJQANCHMSA-N
XLogP4.90
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 28699207
ethyl 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
CID 661554
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
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
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
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
(4R)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721567
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-(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
(4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51448236
7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 3254374
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 51406046) is (4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CCCSC1=C(C#N)[C@@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is JGXSKDZIWDCERY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-5-10-27-21-16(13-23)19(14-6-8-15(26-4)9-7-14)20-17(24-21)11-22(2,3)12-18(20)25/h6-9,19,24H,5,10-12H2,1-4H3/t19-/m1/s1.
What are the key properties of (4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 382.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 51406046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).