7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C22H26N2O4S — CID 3254374

IUPAC7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(SC)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C22H26N2O4S/c1-22(2)9-14-19(15(25)10-22)18(13(11-23)21(24-14)29-6)12-7-16(26-3)20(28-5)17(8-12)27-4/h7-8,18,24H,9-10H2,1-6H3
InChIKeySDABYLSKDOXFHZ-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.14
Rot. Bonds5

About 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile

7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3254374) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3254374
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(SC)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C22H26N2O4S/c1-22(2)9-14-19(15(25)10-22)18(13(11-23)21(24-14)29-6)12-7-16(26-3)20(28-5)17(8-12)27-4/h7-8,18,24H,9-10H2,1-6H3
InChIKeySDABYLSKDOXFHZ-UHFFFAOYSA-N
XLogP4.14
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(4R)-2-[(2-chlorophenyl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 1414989
(4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 985666
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 1142452
8,8-dimethyl-2-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135465028
(4R)-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248791
(4S)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-2-propylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51406046
(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1023452
(4S)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 28699207
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981428
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
ethyl 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
CID 661554
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51851899

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 3254374) is 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(SC)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC.
What is the InChIKey of 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is SDABYLSKDOXFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-22(2)9-14-19(15(25)10-22)18(13(11-23)21(24-14)29-6)12-7-16(26-3)20(28-5)17(8-12)27-4/h7-8,18,24H,9-10H2,1-6H3.
What are the key properties of 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 414.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3254374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).