methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate

C28H29NO5S — CID 154598078

IUPACmethyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)C1c1ccccc1
InChIInChI=1S/C28H29NO5S/c1-19-10-14-23(15-11-19)35-28(27(31)34-4)17-25(30)29(26(28)20-8-6-5-7-9-20)18-21-12-13-22(32-2)16-24(21)33-3/h5-16,26H,17-18H2,1-4H3
InChIKeyHKFILBDXNGIZAY-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.19
Rot. Bonds8

About methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate

methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate (PubChem CID 154598078) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
PubChem CID154598078
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Namemethyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)C1c1ccccc1
InChIInChI=1S/C28H29NO5S/c1-19-10-14-23(15-11-19)35-28(27(31)34-4)17-25(30)29(26(28)20-8-6-5-7-9-20)18-21-12-13-22(32-2)16-24(21)33-3/h5-16,26H,17-18H2,1-4H3
InChIKeyHKFILBDXNGIZAY-UHFFFAOYSA-N
XLogP5.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 167040600
methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 146786942
methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 138684861
1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
CID 138684573
(2R,3R)-2-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 24868841
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 94073209
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
CID 70448396
methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate
CID 101433441

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate (CID 154598078) is methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate is COC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)C1c1ccccc1.
What is the InChIKey of methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is HKFILBDXNGIZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-19-10-14-23(15-11-19)35-28(27(31)34-4)17-25(30)29(26(28)20-8-6-5-7-9-20)18-21-12-13-22(32-2)16-24(21)33-3/h5-16,26H,17-18H2,1-4H3.
What are the key properties of methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate?
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 154598078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).