trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate

C23H24O7S — CID 132539453

IUPACtrimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC(=O)c2ccccc2)CC(C(=O)OC)(C(=O)OC)[C@H]1c1cccs1
InChIInChI=1S/C23H24O7S/c1-28-20(25)18-15(12-16(24)14-8-5-4-6-9-14)13-23(21(26)29-2,22(27)30-3)19(18)17-10-7-11-31-17/h4-11,15,18-19H,12-13H2,1-3H3/t15-,18-,19+/m1/s1
InChIKeyBYSGJJCLSJMDBI-LZQZEXGQSA-N
MW444.51 g/mol
LogP3.25
Rot. Bonds7

About trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate

trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate (PubChem CID 132539453) has the molecular formula C23H24O7S and a molecular weight of 444.51 g/mol. Its IUPAC name is trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate
PubChem CID132539453
Molecular FormulaC23H24O7S
Molecular Weight444.51 g/mol
Exact Mass444.12
IUPAC Nametrimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC(=O)c2ccccc2)CC(C(=O)OC)(C(=O)OC)[C@H]1c1cccs1
InChIInChI=1S/C23H24O7S/c1-28-20(25)18-15(12-16(24)14-8-5-4-6-9-14)13-23(21(26)29-2,22(27)30-3)19(18)17-10-7-11-31-17/h4-11,15,18-19H,12-13H2,1-3H3/t15-,18-,19+/m1/s1
InChIKeyBYSGJJCLSJMDBI-LZQZEXGQSA-N
XLogP3.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
CID 11553860
methyl (2S,4R,5R)-5-benzoyl-2-hydroxy-1-phenyl-4-thiophen-2-ylpyrrolidine-2-carboxylate
CID 57332161
dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 11188022
diethyl (2S,3R,4R)-3-benzoyl-2-(4-cyanophenyl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 164677207
dimethyl 1-methyl-2-thiophen-2-yl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 134944273
dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10455212
methyl (2S,4R,5R)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 51670917
methyl (1R,2R)-1-phenacyl-2,3-dihydro-1H-indene-2-carboxylate
CID 102418918
2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid
CID 134811466
4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate
CID 122234388
(2S,4S,5R)-1-(2,2-dimethylpropanoyl)-4-methoxycarbonyl-4-methyl-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 132530285

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate?
The IUPAC name of trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate (CID 132539453) is trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate is COC(=O)[C@@H]1[C@H](CC(=O)c2ccccc2)CC(C(=O)OC)(C(=O)OC)[C@H]1c1cccs1.
What is the InChIKey of trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate?
The InChIKey is BYSGJJCLSJMDBI-LZQZEXGQSA-N. The full InChI is InChI=1S/C23H24O7S/c1-28-20(25)18-15(12-16(24)14-8-5-4-6-9-14)13-23(21(26)29-2,22(27)30-3)19(18)17-10-7-11-31-17/h4-11,15,18-19H,12-13H2,1-3H3/t15-,18-,19+/m1/s1.
What are the key properties of trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate?
trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate has a molecular weight of 444.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 132539453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).