ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate

C18H23ClN4O3SSi — CID 142530227

IUPACethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(COCC[Si](C)(C)C)c3nccc(Cl)c23)ns1
InChIInChI=1S/C18H23ClN4O3SSi/c1-5-26-18(24)17-21-15(22-27-17)12-10-23(11-25-8-9-28(2,3)4)16-14(12)13(19)6-7-20-16/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyPJJLFVRQSKPQJD-UHFFFAOYSA-N
MW439.01 g/mol
LogP4.70
Rot. Bonds8

About ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate

ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate (PubChem CID 142530227) has the molecular formula C18H23ClN4O3SSi and a molecular weight of 439.01 g/mol. Its IUPAC name is ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate
PubChem CID142530227
Molecular FormulaC18H23ClN4O3SSi
Molecular Weight439.01 g/mol
Exact Mass438.09
IUPAC Nameethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(COCC[Si](C)(C)C)c3nccc(Cl)c23)ns1
InChIInChI=1S/C18H23ClN4O3SSi/c1-5-26-18(24)17-21-15(22-27-17)12-10-23(11-25-8-9-28(2,3)4)16-14(12)13(19)6-7-20-16/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyPJJLFVRQSKPQJD-UHFFFAOYSA-N
XLogP4.70
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.01
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2-thiazole-5-carboxylate
CID 142530134
2-[(4-chloro-3-ethylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 67502225
(3-chloro-4-phenoxyphenyl)-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669754
methyl 2-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]acetate
CID 140891564
(2-chloro-4-pyridin-3-yloxyphenyl)-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669742
ethyl 7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carboxylate
CID 166476125
(Z)-4-[4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-4-hydroxybut-3-en-2-one
CID 58395961
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
N-ethyl-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 58395851
ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 53404615
ethyl 4-(3-chlorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate
CID 156643880
ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate
CID 16756770

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate (CID 142530227) is ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate is CCOC(=O)c1nc(-c2cn(COCC[Si](C)(C)C)c3nccc(Cl)c23)ns1.
What is the InChIKey of ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is PJJLFVRQSKPQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3SSi/c1-5-26-18(24)17-21-15(22-27-17)12-10-23(11-25-8-9-28(2,3)4)16-14(12)13(19)6-7-20-16/h6-7,10H,5,8-9,11H2,1-4H3.
What are the key properties of ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate?
ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 439.01 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 142530227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).