(4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile

C15H20N2OS — CID 7988377

IUPAC(4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC[C@H]1C(C#N)=C(SC)N=C2CC(C)(C)CC(=O)[C@@H]21
InChIInChI=1S/C15H20N2OS/c1-5-9-10(8-16)14(19-4)17-11-6-15(2,3)7-12(18)13(9)11/h9,13H,5-7H2,1-4H3/t9-,13+/m0/s1
InChIKeyBMTIXHHDXIRYLH-TVQRCGJNSA-N
MW276.40 g/mol
LogP3.57
Rot. Bonds2

About (4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile

(4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 7988377) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is (4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID7988377
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name(4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC[C@H]1C(C#N)=C(SC)N=C2CC(C)(C)CC(=O)[C@@H]21
InChIInChI=1S/C15H20N2OS/c1-5-9-10(8-16)14(19-4)17-11-6-15(2,3)7-12(18)13(9)11/h9,13H,5-7H2,1-4H3/t9-,13+/m0/s1
InChIKeyBMTIXHHDXIRYLH-TVQRCGJNSA-N
XLogP3.57
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
CID 7080020
2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(1,3,5-triazin-2-yl)-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
CID 90851683
2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
CID 90790428
N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 6960744
2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
CID 90914039
ethyl 2,7,7-trimethyl-5-oxo-4-propyl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91224962
(4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
CID 7986535
propyl (4R,4aR)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 11899051
methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7910311
tert-butyl 4-[3-cyano-4-(4,4-difluorocyclohexyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]piperidine-1-carboxylate
CID 123510301
7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-2-sulfanylidene-6,8-dihydro-4aH-quinoline-3-carbonitrile
CID 6985446
(6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 126343289

Frequently Asked Questions

What is the IUPAC name of (4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile (CID 7988377) is (4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile is CC[C@H]1C(C#N)=C(SC)N=C2CC(C)(C)CC(=O)[C@@H]21.
What is the InChIKey of (4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is BMTIXHHDXIRYLH-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-5-9-10(8-16)14(19-4)17-11-6-15(2,3)7-12(18)13(9)11/h9,13H,5-7H2,1-4H3/t9-,13+/m0/s1.
What are the key properties of (4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile?
(4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 276.40 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-4-ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 7988377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).