methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate

C11H8BrNO2S — CID 165446791

IUPACmethyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(-c2cccnc2)s1
InChIInChI=1S/C11H8BrNO2S/c1-15-11(14)9-5-8(12)10(16-9)7-3-2-4-13-6-7/h2-6H,1H3
InChIKeyHVBWKOOMNJGBDP-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.36
Rot. Bonds2

About methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate

methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate (PubChem CID 165446791) has the molecular formula C11H8BrNO2S and a molecular weight of 298.16 g/mol. Its IUPAC name is methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate
PubChem CID165446791
Molecular FormulaC11H8BrNO2S
Molecular Weight298.16 g/mol
Exact Mass296.95
IUPAC Namemethyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(-c2cccnc2)s1
InChIInChI=1S/C11H8BrNO2S/c1-15-11(14)9-5-8(12)10(16-9)7-3-2-4-13-6-7/h2-6H,1H3
InChIKeyHVBWKOOMNJGBDP-UHFFFAOYSA-N
XLogP3.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate
CID 165446790
methyl 4-bromo-5-thiophen-2-ylthiophene-2-carboxylate
CID 165446793
methyl 4,5-difluoro-2-pyridin-3-ylbenzoate
CID 46317415
methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 86665086
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
methyl 3,5-dipyridin-3-ylpyridine-2-carboxylate
CID 46317548
methyl 3-amino-5-methyl-4-pyridin-3-ylthiophene-2-carboxylate
CID 83971401
methyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80572026
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
ethane;methyl 4-methyl-2-pyridin-3-ylbenzoate
CID 142338592
methyl 4-methoxy-3-pyridin-3-ylbenzoate
CID 46317451

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate (CID 165446791) is methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate is COC(=O)c1cc(Br)c(-c2cccnc2)s1.
What is the InChIKey of methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate?
The InChIKey is HVBWKOOMNJGBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2S/c1-15-11(14)9-5-8(12)10(16-9)7-3-2-4-13-6-7/h2-6H,1H3.
What are the key properties of methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate?
methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate has a molecular weight of 298.16 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-pyridin-3-ylthiophene-2-carboxylate is sourced from PubChem (CID 165446791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).