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

C29H30FNO6S — CID 138684861

IUPACmethyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)C1c1cc(OC)ccc1F
InChIInChI=1S/C29H30FNO6S/c1-18-6-11-22(12-7-18)38-29(28(33)37-5)16-26(32)31(17-19-8-9-21(35-3)15-25(19)36-4)27(29)23-14-20(34-2)10-13-24(23)30/h6-15,27H,16-17H2,1-5H3
InChIKeyKMDYXTJKEYBRFP-UHFFFAOYSA-N
MW539.63 g/mol
LogP5.34
Rot. Bonds9

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

methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 138684861) has the molecular formula C29H30FNO6S and a molecular weight of 539.63 g/mol. Its IUPAC name is methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
PubChem CID138684861
Molecular FormulaC29H30FNO6S
Molecular Weight539.63 g/mol
Exact Mass539.18
IUPAC Namemethyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)C1c1cc(OC)ccc1F
InChIInChI=1S/C29H30FNO6S/c1-18-6-11-22(12-7-18)38-29(28(33)37-5)16-26(32)31(17-19-8-9-21(35-3)15-25(19)36-4)27(29)23-14-20(34-2)10-13-24(23)30/h6-15,27H,16-17H2,1-5H3
InChIKeyKMDYXTJKEYBRFP-UHFFFAOYSA-N
XLogP5.34
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 154598078
methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 167040600
1-[(2,4-dimethoxyphenyl)methyl]-2-(2-methoxy-4-pyridinyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid
CID 138684573
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(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
4-(2-diazoacetyl)-1-[(2,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 54501513
methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate
CID 101433441
methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 164753980
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
methyl (2R,3R)-2-(3,5-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 138725404

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate (CID 138684861) is methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate is COC(=O)C1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccc(OC)cc2OC)C1c1cc(OC)ccc1F.
What is the InChIKey of methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KMDYXTJKEYBRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO6S/c1-18-6-11-22(12-7-18)38-29(28(33)37-5)16-26(32)31(17-19-8-9-21(35-3)15-25(19)36-4)27(29)23-14-20(34-2)10-13-24(23)30/h6-15,27H,16-17H2,1-5H3.
What are the key properties of methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 138684861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).