(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one

C23H22BrNO3S — CID 27017485

IUPAC(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc([C@H](CC(=O)c2ccc(Br)cc2)Sc2ccccc2N)cc1OC
InChIInChI=1S/C23H22BrNO3S/c1-27-20-12-9-16(13-21(20)28-2)23(29-22-6-4-3-5-18(22)25)14-19(26)15-7-10-17(24)11-8-15/h3-13,23H,14,25H2,1-2H3/t23-/m0/s1
InChIKeyDLFQCPHXXJCSDT-QHCPKHFHSA-N
MW472.40 g/mol
LogP6.15
Rot. Bonds8

About (3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one

(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 27017485) has the molecular formula C23H22BrNO3S and a molecular weight of 472.40 g/mol. Its IUPAC name is (3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one
PubChem CID27017485
Molecular FormulaC23H22BrNO3S
Molecular Weight472.40 g/mol
Exact Mass471.05
IUPAC Name(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc([C@H](CC(=O)c2ccc(Br)cc2)Sc2ccccc2N)cc1OC
InChIInChI=1S/C23H22BrNO3S/c1-27-20-12-9-16(13-21(20)28-2)23(29-22-6-4-3-5-18(22)25)14-19(26)15-7-10-17(24)11-8-15/h3-13,23H,14,25H2,1-2H3/t23-/m0/s1
InChIKeyDLFQCPHXXJCSDT-QHCPKHFHSA-N
XLogP6.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 1212518
3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 56696437
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one
CID 27013514
ethyl (3S)-3-(2-aminophenyl)sulfanyl-3-(3,4,5-trimethoxyphenyl)propanoate
CID 6976853
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
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273
3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 2733066
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 6977327
3-(4-bromoanilino)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593632
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 (3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of (3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one (CID 27017485) is (3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for (3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for (3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc([C@H](CC(=O)c2ccc(Br)cc2)Sc2ccccc2N)cc1OC.
What is the InChIKey of (3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one?
The InChIKey is DLFQCPHXXJCSDT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22BrNO3S/c1-27-20-12-9-16(13-21(20)28-2)23(29-22-6-4-3-5-18(22)25)14-19(26)15-7-10-17(24)11-8-15/h3-13,23H,14,25H2,1-2H3/t23-/m0/s1.
What are the key properties of (3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one?
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 472.40 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 27017485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).