methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate

C13H14BrNO3S — CID 122582263

IUPACmethyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(O)c1cc2c(Br)cncc2s1
InChIInChI=1S/C13H14BrNO3S/c1-13(2,12(17)18-3)11(16)9-4-7-8(14)5-15-6-10(7)19-9/h4-6,11,16H,1-3H3
InChIKeyIAGMPTYNHDCPQH-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.29
Rot. Bonds3

About methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate

methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate (PubChem CID 122582263) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate
PubChem CID122582263
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Namemethyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(O)c1cc2c(Br)cncc2s1
InChIInChI=1S/C13H14BrNO3S/c1-13(2,12(17)18-3)11(16)9-4-7-8(14)5-15-6-10(7)19-9/h4-6,11,16H,1-3H3
InChIKeyIAGMPTYNHDCPQH-UHFFFAOYSA-N
XLogP3.29
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate
CID 166604363
1-(4-bromothieno[2,3-c]pyridin-2-yl)ethanone
CID 58622541
4-bromothieno[2,3-c]pyridine-2-carboxylic acid;ethane
CID 167523093
methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 102280536
methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239044
methyl (3S)-3-amino-3-(4,5-dibromothiophen-2-yl)-2,2-dimethylpropanoate
CID 171244816
methyl 4-ethenylthieno[2,3-c]pyridine-2-carboxylate
CID 58622580
methyl 2-(4-bromo-1-benzothiophen-2-yl)-2-hydroxyacetate
CID 115071904
methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate
CID 122582153
methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate
CID 162639500
4-bromothieno[2,3-c]pyridine-2-carbonitrile
CID 53440033
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 171245821

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate (CID 122582263) is methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(O)c1cc2c(Br)cncc2s1.
What is the InChIKey of methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is IAGMPTYNHDCPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c1-13(2,12(17)18-3)11(16)9-4-7-8(14)5-15-6-10(7)19-9/h4-6,11,16H,1-3H3.
What are the key properties of methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate?
methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 344.23 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 122582263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).