(2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid

C18H27N3O4SSi — CID 89395775

IUPAC(2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](c2nc3sc(C=O)cc3n2COCC[Si](C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C18H27N3O4SSi/c1-12-7-14(20(9-12)18(23)24)16-19-17-15(8-13(10-22)26-17)21(16)11-25-5-6-27(2,3)4/h8,10,12,14H,5-7,9,11H2,1-4H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyARYRYAIZYCOACP-JSGCOSHPSA-N
MW409.58 g/mol
LogP4.28
Rot. Bonds7

About (2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid

(2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid (PubChem CID 89395775) has the molecular formula C18H27N3O4SSi and a molecular weight of 409.58 g/mol. Its IUPAC name is (2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid
PubChem CID89395775
Molecular FormulaC18H27N3O4SSi
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Name(2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid
SMILESC[C@H]1C[C@@H](c2nc3sc(C=O)cc3n2COCC[Si](C)(C)C)N(C(=O)O)C1
InChIInChI=1S/C18H27N3O4SSi/c1-12-7-14(20(9-12)18(23)24)16-19-17-15(8-13(10-22)26-17)21(16)11-25-5-6-27(2,3)4/h8,10,12,14H,5-7,9,11H2,1-4H3,(H,23,24)/t12-,14-/m0/s1
InChIKeyARYRYAIZYCOACP-JSGCOSHPSA-N
XLogP4.28
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[5-[(E)-4-[2-[(2S)-1-carboxypyrrolidin-2-yl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-oxobut-2-enoyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 88868439
ethyl 2-methyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 22387741
2-[5-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 90987673
4-(2-trimethylsilylethoxymethyl)thieno[3,2-b]pyrrole-5-carboxylic acid
CID 59648587
tert-butyl 2-[6-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67237092
tert-butyl (2S)-2-[5-iodo-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58384721
1-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-c]pyridin-6-yl]indazole-5-carboxamide
CID 171474879
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
4-methyl-5-phenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbaldehyde
CID 22018699
ethyl 2-formyl-5-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 166074597
2-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylic acid
CID 166022930
(2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid
CID 175047121

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid (CID 89395775) is (2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid is C[C@H]1C[C@@H](c2nc3sc(C=O)cc3n2COCC[Si](C)(C)C)N(C(=O)O)C1.
What is the InChIKey of (2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid?
The InChIKey is ARYRYAIZYCOACP-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H27N3O4SSi/c1-12-7-14(20(9-12)18(23)24)16-19-17-15(8-13(10-22)26-17)21(16)11-25-5-6-27(2,3)4/h8,10,12,14H,5-7,9,11H2,1-4H3,(H,23,24)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid?
(2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid has a molecular weight of 409.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[5-formyl-1-(2-trimethylsilylethoxymethyl)thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89395775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).