2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide

C15H19N3O2S — CID 4138172

IUPAC2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
SMILESCC1C(C#N)=C(SCC(N)=O)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H19N3O2S/c1-8-9(6-16)14(21-7-12(17)20)18-10-4-15(2,3)5-11(19)13(8)10/h8,18H,4-5,7H2,1-3H3,(H2,17,20)
InChIKeyODZCGOVNSKFLLY-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.82
Rot. Bonds3

About 2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide

2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide (PubChem CID 4138172) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
PubChem CID4138172
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
SMILESCC1C(C#N)=C(SCC(N)=O)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H19N3O2S/c1-8-9(6-16)14(21-7-12(17)20)18-10-4-15(2,3)5-11(19)13(8)10/h8,18H,4-5,7H2,1-3H3,(H2,17,20)
InChIKeyODZCGOVNSKFLLY-UHFFFAOYSA-N
XLogP1.82
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-Acetyl-3-cyano-4,6-dimethyl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide
CID 3120949
2-ethylsulfanyl-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-3-carbonitrile
CID 398165
Ethyl [(3-cyano-4-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)sulfanyl]acetate
CID 646164
4,7,7-Trimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 657994
2,4,7,7-Tetramethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2829708
2-((3'-cyano-7',7'-dimethyl-5'-oxo-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,4'-quinolin]-2'-yl)thio)acetamide
CID 3775000
2-(5-Acetyl-3-cyano-4-isobutyl-6-methyl-1,4-dihydro-pyridin-2-ylsulfanyl)-acetamide
CID 3776285
2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2876173
2-[(3-Cyano-4-ethyl-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl)sulfanyl]acetamide
CID 3774250
4-(2-Methylpropyl)-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 657921
4-Ethyl-7,7-dimethyl-2-methylsulfanyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2833754
2-[(Cyanomethyl)thio]-4,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2841224

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide (CID 4138172) is 2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide is CC1C(C#N)=C(SCC(N)=O)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide?
The InChIKey is ODZCGOVNSKFLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-8-9(6-16)14(21-7-12(17)20)18-10-4-15(2,3)5-11(19)13(8)10/h8,18H,4-5,7H2,1-3H3,(H2,17,20).
What are the key properties of 2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide?
2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide has a molecular weight of 305.40 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4138172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).