2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C21H25NO3S — CID 39992099

IUPAC2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc(CC[S@](=O)CC(=O)N2c3ccccc3CC[C@@H]2C)cc1
InChIInChI=1S/C21H25NO3S/c1-16-7-10-18-5-3-4-6-20(18)22(16)21(23)15-26(24)14-13-17-8-11-19(25-2)12-9-17/h3-6,8-9,11-12,16H,7,10,13-15H2,1-2H3/t16-,26-/m0/s1
InChIKeyIOUKBFYQUKOFFI-QMTYFTJSSA-N
MW371.50 g/mol
LogP3.35
Rot. Bonds6

About 2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 39992099) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID39992099
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc(CC[S@](=O)CC(=O)N2c3ccccc3CC[C@@H]2C)cc1
InChIInChI=1S/C21H25NO3S/c1-16-7-10-18-5-3-4-6-20(18)22(16)21(23)15-26(24)14-13-17-8-11-19(25-2)12-9-17/h3-6,8-9,11-12,16H,7,10,13-15H2,1-2H3/t16-,26-/m0/s1
InChIKeyIOUKBFYQUKOFFI-QMTYFTJSSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108948863
2-[4-(difluoromethoxy)phenyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 112773359
methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate
CID 112616576
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone
CID 744395
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4881991
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfinyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71897884
(2R)-1-[3-(4-methoxyphenyl)propanoyl]-N-methyl-2,3-dihydroindole-2-carboxamide
CID 41429031
(4-ethylphenyl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 112765959
N-(4-methoxyphenyl)-2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 8724702
2-[4-(difluoromethoxy)anilino]-1-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 34067089
methyl 1-[2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 30093667

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 39992099) is 2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is COc1ccc(CC[S@](=O)CC(=O)N2c3ccccc3CC[C@@H]2C)cc1.
What is the InChIKey of 2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is IOUKBFYQUKOFFI-QMTYFTJSSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-16-7-10-18-5-3-4-6-20(18)22(16)21(23)15-26(24)14-13-17-8-11-19(25-2)12-9-17/h3-6,8-9,11-12,16H,7,10,13-15H2,1-2H3/t16-,26-/m0/s1.
What are the key properties of 2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 371.50 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 39992099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).