(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one

C24H25NO3S — CID 1212518

IUPAC(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one
SMILESCOc1ccc([C@@H](CC(=O)c2ccc(C)cc2)Sc2ccccc2N)cc1OC
InChIInChI=1S/C24H25NO3S/c1-16-8-10-17(11-9-16)20(26)15-24(29-23-7-5-4-6-19(23)25)18-12-13-21(27-2)22(14-18)28-3/h4-14,24H,15,25H2,1-3H3/t24-/m1/s1
InChIKeySCIHLOAUPVYUKB-XMMPIXPASA-N
MW407.54 g/mol
LogP5.70
Rot. Bonds8

About (3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one

(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one (PubChem CID 1212518) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one
PubChem CID1212518
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one
SMILESCOc1ccc([C@@H](CC(=O)c2ccc(C)cc2)Sc2ccccc2N)cc1OC
InChIInChI=1S/C24H25NO3S/c1-16-8-10-17(11-9-16)20(26)15-24(29-23-7-5-4-6-19(23)25)18-12-13-21(27-2)22(14-18)28-3/h4-14,24H,15,25H2,1-3H3/t24-/m1/s1
InChIKeySCIHLOAUPVYUKB-XMMPIXPASA-N
XLogP5.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 27017485
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 6977327
ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate
CID 6976853
(3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 27046711
(3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 1184773
3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 43834980
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 56696437
3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 2733066
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one
CID 2731559

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of (3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one (CID 1212518) is (3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for (3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one is COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)Sc2ccccc2N)cc1OC.
What is the InChIKey of (3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one?
The InChIKey is SCIHLOAUPVYUKB-XMMPIXPASA-N. The full InChI is InChI=1S/C24H25NO3S/c1-16-8-10-17(11-9-16)20(26)15-24(29-23-7-5-4-6-19(23)25)18-12-13-21(27-2)22(14-18)28-3/h4-14,24H,15,25H2,1-3H3/t24-/m1/s1.
What are the key properties of (3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one?
(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one has a molecular weight of 407.54 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 1212518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).