2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide

C31H28N2O2S — CID 144855668

IUPAC2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc3c(n2)CCC(c2ccccc2)(c2ccccc2)C3=O)cc1
InChIInChI=1S/C31H28N2O2S/c1-2-36-25-15-13-22(14-16-25)21-29(34)33-28-18-17-26-27(32-28)19-20-31(30(26)35,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18H,2,19-21H2,1H3,(H,32,33,34)
InChIKeyVXTMVJWSRJTVGN-UHFFFAOYSA-N
MW492.64 g/mol
LogP6.49
Rot. Bonds7

About 2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide

2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide (PubChem CID 144855668) has the molecular formula C31H28N2O2S and a molecular weight of 492.64 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide
PubChem CID144855668
Molecular FormulaC31H28N2O2S
Molecular Weight492.64 g/mol
Exact Mass492.19
IUPAC Name2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc3c(n2)CCC(c2ccccc2)(c2ccccc2)C3=O)cc1
InChIInChI=1S/C31H28N2O2S/c1-2-36-25-15-13-22(14-16-25)21-29(34)33-28-18-17-26-27(32-28)19-20-31(30(26)35,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18H,2,19-21H2,1H3,(H,32,33,34)
InChIKeyVXTMVJWSRJTVGN-UHFFFAOYSA-N
XLogP6.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(5-chloroimidazo[1,2-a]pyrazin-8-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;ethane
CID 145189573
6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinoline-2-carbaldehyde;N-[6-(2,6-dimethylpyrimidin-4-yl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-ethylsulfanylphenyl)acetamide;1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 170605275
2-(4-ethylsulfonylphenyl)-N-(6-methyl-5-oxo-6-pyrazol-1-yl-7,8-dihydroquinolin-2-yl)acetamide
CID 122704123
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 118145052
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
CID 118143436
N-[6-(4-chlorophenyl)-6-methyl-5-oxo-7,8-dihydroquinolin-2-yl]-2-[4-(2-methoxyethylsulfinyl)phenyl]acetamide;ethane
CID 144855664
2-(4-ethylsulfanylphenyl)-N'-methylacetohydrazide
CID 116846235
2-(4-ethylsulfanylphenyl)-N-[4-[1-(1H-pyrazol-4-ylsulfanyl)cyclopropyl]phenyl]acetamide
CID 145231975
ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide
CID 145232252
2-(4-ethylsulfanylphenyl)-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41139504
N-[4-[1-(3,4-difluorophenyl)sulfanylcyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145232101
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
CID 41139425

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide (CID 144855668) is 2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide is CCSc1ccc(CC(=O)Nc2ccc3c(n2)CCC(c2ccccc2)(c2ccccc2)C3=O)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide?
The InChIKey is VXTMVJWSRJTVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2S/c1-2-36-25-15-13-22(14-16-25)21-29(34)33-28-18-17-26-27(32-28)19-20-31(30(26)35,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18H,2,19-21H2,1H3,(H,32,33,34).
What are the key properties of 2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide?
2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide has a molecular weight of 492.64 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-N-(5-oxo-6,6-diphenyl-7,8-dihydroquinolin-2-yl)acetamide is sourced from PubChem (CID 144855668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).