ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate

C26H25NO5S2 — CID 102421765

IUPACethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CC(=O)c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccs1
InChIInChI=1S/C26H25NO5S2/c1-3-32-26(29)22-16-20(17-23(28)19-8-5-4-6-9-19)27(25(22)24-10-7-15-33-24)34(30,31)21-13-11-18(2)12-14-21/h4-16,20,25H,3,17H2,1-2H3/t20-,25+/m0/s1
InChIKeyASGQSUQEILLIOW-NBGIEHNGSA-N
MW495.62 g/mol
LogP4.93
Rot. Bonds8

About ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate

ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 102421765) has the molecular formula C26H25NO5S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate
PubChem CID102421765
Molecular FormulaC26H25NO5S2
Molecular Weight495.62 g/mol
Exact Mass495.12
IUPAC Nameethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CC(=O)c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccs1
InChIInChI=1S/C26H25NO5S2/c1-3-32-26(29)22-16-20(17-23(28)19-8-5-4-6-9-19)27(25(22)24-10-7-15-33-24)34(30,31)21-13-11-18(2)12-14-21/h4-16,20,25H,3,17H2,1-2H3/t20-,25+/m0/s1
InChIKeyASGQSUQEILLIOW-NBGIEHNGSA-N
XLogP4.93
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610021
ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 134976530
diethyl 1-methyl-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 758713
(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid
CID 6610111
(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 58361077
ethyl 2-methyl-6-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 90656524
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16656251
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160
ethyl benzoate;toluene
CID 23150750

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate (CID 102421765) is ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](CC(=O)c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccs1.
What is the InChIKey of ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is ASGQSUQEILLIOW-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H25NO5S2/c1-3-32-26(29)22-16-20(17-23(28)19-8-5-4-6-9-19)27(25(22)24-10-7-15-33-24)34(30,31)21-13-11-18(2)12-14-21/h4-16,20,25H,3,17H2,1-2H3/t20-,25+/m0/s1.
What are the key properties of ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 102421765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).