(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one

C21H18ClNO2S — CID 1183330

IUPAC(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
SMILESCOc1ccc([C@H](CC(=O)c2ccncc2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNO2S/c1-25-18-6-2-16(3-7-18)21(26-19-8-4-17(22)5-9-19)14-20(24)15-10-12-23-13-11-15/h2-13,21H,14H2,1H3/t21-/m0/s1
InChIKeyMGCICLJACATMDB-NRFANRHFSA-N
MW383.90 g/mol
LogP5.85
Rot. Bonds7

About (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one

(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one (PubChem CID 1183330) has the molecular formula C21H18ClNO2S and a molecular weight of 383.90 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
PubChem CID1183330
Molecular FormulaC21H18ClNO2S
Molecular Weight383.90 g/mol
Exact Mass383.07
IUPAC Name(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
SMILESCOc1ccc([C@H](CC(=O)c2ccncc2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClNO2S/c1-25-18-6-2-16(3-7-18)21(26-19-8-4-17(22)5-9-19)14-20(24)15-10-12-23-13-11-15/h2-13,21H,14H2,1H3/t21-/m0/s1
InChIKeyMGCICLJACATMDB-NRFANRHFSA-N
XLogP5.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
2-(4-chlorophenyl)sulfanyl-2-(4-methoxyphenyl)ethanamine
CID 55015675
(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
(3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 27046711
3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 43834980
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 7021259
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate
CID 14225321
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one (CID 1183330) is (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one is COc1ccc([C@H](CC(=O)c2ccncc2)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one?
The InChIKey is MGCICLJACATMDB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18ClNO2S/c1-25-18-6-2-16(3-7-18)21(26-19-8-4-17(22)5-9-19)14-20(24)15-10-12-23-13-11-15/h2-13,21H,14H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one?
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one has a molecular weight of 383.90 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 1183330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).