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

C15H19N3O2S — CID 7481567

IUPAC2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESC[C@@H]1C2=C(CC(C)(C)CC2=O)N=C(SCC(N)=O)C1C#N
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/h8-9H,4-5,7H2,1-3H3,(H2,17,20)/t8-,9?/m0/s1
InChIKeyQSEZHWVKUZAOKH-IENPIDJESA-N
MW305.40 g/mol
LogP2.04
Rot. Bonds2

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

2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (PubChem CID 7481567) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
PubChem CID7481567
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
SMILESC[C@@H]1C2=C(CC(C)(C)CC2=O)N=C(SCC(N)=O)C1C#N
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/h8-9H,4-5,7H2,1-3H3,(H2,17,20)/t8-,9?/m0/s1
InChIKeyQSEZHWVKUZAOKH-IENPIDJESA-N
XLogP2.04
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 78470886
(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
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
ethyl (4S)-2,7,7-trimethyl-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6964714

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (CID 7481567) is 2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is C[C@@H]1C2=C(CC(C)(C)CC2=O)N=C(SCC(N)=O)C1C#N.
What is the InChIKey of 2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
The InChIKey is QSEZHWVKUZAOKH-IENPIDJESA-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/h8-9H,4-5,7H2,1-3H3,(H2,17,20)/t8-,9?/m0/s1.
What are the key properties of 2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?
2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide has a molecular weight of 305.40 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-3-cyano-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7481567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).