(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one

C22H21NO2S — CID 6962251

IUPAC(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
SMILESCOc1ccc([C@@H](CC(=O)c2ccccc2)Sc2ccccc2N)cc1
InChIInChI=1S/C22H21NO2S/c1-25-18-13-11-17(12-14-18)22(26-21-10-6-5-9-19(21)23)15-20(24)16-7-3-2-4-8-16/h2-14,22H,15,23H2,1H3/t22-/m1/s1
InChIKeyHWPQIBQOCNDZBR-JOCHJYFZSA-N
MW363.48 g/mol
LogP5.38
Rot. Bonds7

About (3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one

(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one (PubChem CID 6962251) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is (3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
PubChem CID6962251
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
SMILESCOc1ccc([C@@H](CC(=O)c2ccccc2)Sc2ccccc2N)cc1
InChIInChI=1S/C22H21NO2S/c1-25-18-13-11-17(12-14-18)22(26-21-10-6-5-9-19(21)23)15-20(24)16-7-3-2-4-8-16/h2-14,22H,15,23H2,1H3/t22-/m1/s1
InChIKeyHWPQIBQOCNDZBR-JOCHJYFZSA-N
XLogP5.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 27017485
(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 12831854
(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione
CID 177441445
3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one
CID 2731559
3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 56696437
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 6977327
3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 2733066
methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 11782569
(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide
CID 57223133

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The IUPAC name of (3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one (CID 6962251) is (3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for (3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The canonical SMILES for (3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one is COc1ccc([C@@H](CC(=O)c2ccccc2)Sc2ccccc2N)cc1.
What is the InChIKey of (3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The InChIKey is HWPQIBQOCNDZBR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21NO2S/c1-25-18-13-11-17(12-14-18)22(26-21-10-6-5-9-19(21)23)15-20(24)16-7-3-2-4-8-16/h2-14,22H,15,23H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one has a molecular weight of 363.48 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 6962251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).