methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate

C28H28FNO5S — CID 167040600

IUPACmethyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C28H28FNO5S/c1-18-8-12-23(13-9-18)36-28(27(32)35-4)16-25(31)30(26(28)19-6-5-7-21(29)14-19)17-20-10-11-22(33-2)15-24(20)34-3/h5-15,26H,16-17H2,1-4H3/t26-,28?/m1/s1
InChIKeyDTKLNJLBCVEKFJ-HSLSYKTRSA-N
MW509.60 g/mol
LogP5.33
Rot. Bonds8

About methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate

methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 167040600) has the molecular formula C28H28FNO5S and a molecular weight of 509.60 g/mol. Its IUPAC name is methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
PubChem CID167040600
Molecular FormulaC28H28FNO5S
Molecular Weight509.60 g/mol
Exact Mass509.17
IUPAC Namemethyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C28H28FNO5S/c1-18-8-12-23(13-9-18)36-28(27(32)35-4)16-25(31)30(26(28)19-6-5-7-21(29)14-19)17-20-10-11-22(33-2)15-24(20)34-3/h5-15,26H,16-17H2,1-4H3/t26-,28?/m1/s1
InChIKeyDTKLNJLBCVEKFJ-HSLSYKTRSA-N
XLogP5.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 154598078
methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 138684861
methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 146786942
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
methyl (2R,3R)-2-(3,5-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 138725404
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878124
(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 133126192
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 55595601
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 (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate (CID 167040600) is methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate is COC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)[C@@H]1c1cccc(F)c1.
What is the InChIKey of methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DTKLNJLBCVEKFJ-HSLSYKTRSA-N. The full InChI is InChI=1S/C28H28FNO5S/c1-18-8-12-23(13-9-18)36-28(27(32)35-4)16-25(31)30(26(28)19-6-5-7-21(29)14-19)17-20-10-11-22(33-2)15-24(20)34-3/h5-15,26H,16-17H2,1-4H3/t26-,28?/m1/s1.
What are the key properties of methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 167040600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).