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

C26H26ClNO5S2 — CID 164753980

IUPACmethyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(Sc2ccc(C)cc2)C(=O)N(Cc2ccc(OC)cc2OC)C1c1ccc(Cl)s1
InChIInChI=1S/C26H26ClNO5S2/c1-15-5-9-18(10-6-15)34-24-22(26(30)33-4)23(20-11-12-21(27)35-20)28(25(24)29)14-16-7-8-17(31-2)13-19(16)32-3/h5-13,22-24H,14H2,1-4H3
InChIKeyNYBZLFFYATXFPG-UHFFFAOYSA-N
MW532.08 g/mol
LogP5.76
Rot. Bonds8

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

methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 164753980) has the molecular formula C26H26ClNO5S2 and a molecular weight of 532.08 g/mol. Its IUPAC name is methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
PubChem CID164753980
Molecular FormulaC26H26ClNO5S2
Molecular Weight532.08 g/mol
Exact Mass531.09
IUPAC Namemethyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(Sc2ccc(C)cc2)C(=O)N(Cc2ccc(OC)cc2OC)C1c1ccc(Cl)s1
InChIInChI=1S/C26H26ClNO5S2/c1-15-5-9-18(10-6-15)34-24-22(26(30)33-4)23(20-11-12-21(27)35-20)28(25(24)29)14-16-7-8-17(31-2)13-19(16)32-3/h5-13,22-24H,14H2,1-4H3
InChIKeyNYBZLFFYATXFPG-UHFFFAOYSA-N
XLogP5.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate with MolForge

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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-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103
2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 14230611
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 154598078
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
CID 70448396
2-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[(Z)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
CID 70390446
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-methoxycarbonyl-4-oxoazetidin-3-yl]-phenylmethoxycarbamic acid
CID 18644494
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide
CID 70584365
(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde
CID 14110350
methyl (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 167040600
methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
CID 138684861

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate (CID 164753980) is methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate is COC(=O)C1C(Sc2ccc(C)cc2)C(=O)N(Cc2ccc(OC)cc2OC)C1c1ccc(Cl)s1.
What is the InChIKey of methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NYBZLFFYATXFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO5S2/c1-15-5-9-18(10-6-15)34-24-22(26(30)33-4)23(20-11-12-21(27)35-20)28(25(24)29)14-16-7-8-17(31-2)13-19(16)32-3/h5-13,22-24H,14H2,1-4H3.
What are the key properties of methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 532.08 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chlorothiophen-2-yl)-1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 164753980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).