ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C12H12BrNO2S — CID 59279785

IUPACethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)c(C)cc2c1Br
InChIInChI=1S/C12H12BrNO2S/c1-4-16-12(15)10-9(13)8-5-6(2)7(3)14-11(8)17-10/h5H,4H2,1-3H3
InChIKeyZOJNGJYSLCUQAJ-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.85
Rot. Bonds2

About ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 59279785) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID59279785
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Nameethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)c(C)cc2c1Br
InChIInChI=1S/C12H12BrNO2S/c1-4-16-12(15)10-9(13)8-5-6(2)7(3)14-11(8)17-10/h5H,4H2,1-3H3
InChIKeyZOJNGJYSLCUQAJ-UHFFFAOYSA-N
XLogP3.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dibromocopper;ethyl 3-bromothieno[2,3-b]pyridine-2-carboxylate
CID 159666446
3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
CID 99989482
ethyl 3-[(3-amino-5,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]benzoate
CID 171133227
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
ethyl 3-amino-8-methylthieno[2,3-b]quinoline-2-carboxylate
CID 865150
methyl 3-amino-5-bromo-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 131254450
ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 116887456
ethyl 3-(diacetylamino)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 740873
ethyl 6-acetyl-3-aminothieno[2,3-b]pyridine-2-carboxylate
CID 2747019
ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate
CID 67549192
ethyl 3-(ethoxycarbonylamino)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 10358756
ethyl 5-acetamido-4-bromo-3-methylthiophene-2-carboxylate
CID 153387772

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 59279785) is ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(C)c(C)cc2c1Br.
What is the InChIKey of ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZOJNGJYSLCUQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-4-16-12(15)10-9(13)8-5-6(2)7(3)14-11(8)17-10/h5H,4H2,1-3H3.
What are the key properties of ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 314.20 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 59279785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).