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

C16H21N3O2S — CID 78470886

IUPAC2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
SMILESCCC1C2=C(CC(C)(C)CC2=O)N=C(SCC(N)=O)C1C#N
InChIInChI=1S/C16H21N3O2S/c1-4-9-10(7-17)15(22-8-13(18)21)19-11-5-16(2,3)6-12(20)14(9)11/h9-10H,4-6,8H2,1-3H3,(H2,18,21)
InChIKeyCZBIYTRUFGRLGI-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.43
Rot. Bonds3

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

2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide (PubChem CID 78470886) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
PubChem CID78470886
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
SMILESCCC1C2=C(CC(C)(C)CC2=O)N=C(SCC(N)=O)C1C#N
InChIInChI=1S/C16H21N3O2S/c1-4-9-10(7-17)15(22-8-13(18)21)19-11-5-16(2,3)6-12(20)14(9)11/h9-10H,4-6,8H2,1-3H3,(H2,18,21)
InChIKeyCZBIYTRUFGRLGI-UHFFFAOYSA-N
XLogP2.43
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 7481567
(4R)-2-butylsulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 7109590
(4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6927291
methyl 5-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-2,4-dimethoxybenzoate
CID 7201471
(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6933118
(4S)-4-(2-iodophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6961631
methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate
CID 7072063
methyl 2-[(4R)-3-cyano-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-4-yl]-3,5-dimethoxybenzoate
CID 7201466
(4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 7066001
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 7458707
ethyl (4R)-2,7,7-trimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6960393
2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23857989

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide (CID 78470886) is 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide is CCC1C2=C(CC(C)(C)CC2=O)N=C(SCC(N)=O)C1C#N.
What is the InChIKey of 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide?
The InChIKey is CZBIYTRUFGRLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-4-9-10(7-17)15(22-8-13(18)21)19-11-5-16(2,3)6-12(20)14(9)11/h9-10H,4-6,8H2,1-3H3,(H2,18,21).
What are the key properties of 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide?
2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide has a molecular weight of 319.43 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 78470886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).