3-bromo-5-phenylthiophene-2-carboxylate

C11H6BrO2S- — CID 22309111

IUPAC3-bromo-5-phenylthiophene-2-carboxylate
SMILESO=C([O-])c1sc(-c2ccccc2)cc1Br
InChIInChI=1S/C11H7BrO2S/c12-8-6-9(15-10(8)11(13)14)7-4-2-1-3-5-7/h1-6H,(H,13,14)/p-1
InChIKeyMJFRFJZYUNUNJS-UHFFFAOYSA-M
MW282.14 g/mol
LogP2.54
Rot. Bonds2

About 3-bromo-5-phenylthiophene-2-carboxylate

3-bromo-5-phenylthiophene-2-carboxylate (PubChem CID 22309111) has the molecular formula C11H6BrO2S- and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-bromo-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Name3-bromo-5-phenylthiophene-2-carboxylate
PubChem CID22309111
Molecular FormulaC11H6BrO2S-
Molecular Weight282.14 g/mol
Exact Mass280.93
IUPAC Name3-bromo-5-phenylthiophene-2-carboxylate
SMILESO=C([O-])c1sc(-c2ccccc2)cc1Br
InChIInChI=1S/C11H7BrO2S/c12-8-6-9(15-10(8)11(13)14)7-4-2-1-3-5-7/h1-6H,(H,13,14)/p-1
InChIKeyMJFRFJZYUNUNJS-UHFFFAOYSA-M
XLogP2.54
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate
CID 23677633
2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate
CID 59871706
3-formyl-5-phenylthiophene-2-carboxylic acid
CID 22496239
1-(3-amino-5-phenylthiophen-2-yl)ethanone
CID 2807849
bis(1,1'-biphenyl);carbonate
CID 23514328
methyl 3-[(5-bromothiophene-2-carbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 5018015
3-(2-methylpropyl)-5-phenylthiophene-2-carboxylic acid
CID 58390725
sodium 2-methoxycarbonyl-5-phenylthiophene-3-sulfinate
CID 165455794
4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506
2-bromo-5-phenylthiophene-3-carbaldehyde
CID 14113891
4-oxo-6-phenylthiopyran-2-carboxylic acid
CID 171384709
methyl 5-phenyl-3-phenylmethoxythiophene-2-carboxylate
CID 14154188

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-phenylthiophene-2-carboxylate?
The IUPAC name of 3-bromo-5-phenylthiophene-2-carboxylate (CID 22309111) is 3-bromo-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for 3-bromo-5-phenylthiophene-2-carboxylate?
The canonical SMILES for 3-bromo-5-phenylthiophene-2-carboxylate is O=C([O-])c1sc(-c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-5-phenylthiophene-2-carboxylate?
The InChIKey is MJFRFJZYUNUNJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7BrO2S/c12-8-6-9(15-10(8)11(13)14)7-4-2-1-3-5-7/h1-6H,(H,13,14)/p-1.
What are the key properties of 3-bromo-5-phenylthiophene-2-carboxylate?
3-bromo-5-phenylthiophene-2-carboxylate has a molecular weight of 282.14 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 22309111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).