1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone

C19H21NO3S — CID 99785060

IUPAC1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2CC[C@@H](C)c3cccc(O)c32)c1
InChIInChI=1S/C19H21NO3S/c1-13-9-10-20(19-16(13)7-4-8-17(19)21)18(22)12-24-15-6-3-5-14(11-15)23-2/h3-8,11,13,21H,9-10,12H2,1-2H3/t13-/m1/s1
InChIKeyMNUJWDJGBUSFEO-CYBMUJFWSA-N
MW343.45 g/mol
LogP4.03
Rot. Bonds4

About 1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone

1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone (PubChem CID 99785060) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
PubChem CID99785060
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2CC[C@@H](C)c3cccc(O)c32)c1
InChIInChI=1S/C19H21NO3S/c1-13-9-10-20(19-16(13)7-4-8-17(19)21)18(22)12-24-15-6-3-5-14(11-15)23-2/h3-8,11,13,21H,9-10,12H2,1-2H3/t13-/m1/s1
InChIKeyMNUJWDJGBUSFEO-CYBMUJFWSA-N
XLogP4.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone with MolForge

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Related Compounds

1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 131903155
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 131909461
(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 70754592
(3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951850
(3aS,6aR)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683913
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
1-[(3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidin-3-yl]imidazolidin-2-one
CID 96533462
(2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide
CID 95721031

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone (CID 99785060) is 1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone is COc1cccc(SCC(=O)N2CC[C@@H](C)c3cccc(O)c32)c1.
What is the InChIKey of 1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The InChIKey is MNUJWDJGBUSFEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-9-10-20(19-16(13)7-4-8-17(19)21)18(22)12-24-15-6-3-5-14(11-15)23-2/h3-8,11,13,21H,9-10,12H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone has a molecular weight of 343.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-8-hydroxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 99785060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).