methyl 5-(2-bromophenyl)thiophene-2-carboxylate

C12H9BrO2S — CID 117222348

IUPACmethyl 5-(2-bromophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2Br)s1
InChIInChI=1S/C12H9BrO2S/c1-15-12(14)11-7-6-10(16-11)8-4-2-3-5-9(8)13/h2-7H,1H3
InChIKeyDMRFVDDAPBUKSV-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.96
Rot. Bonds2

About methyl 5-(2-bromophenyl)thiophene-2-carboxylate

methyl 5-(2-bromophenyl)thiophene-2-carboxylate (PubChem CID 117222348) has the molecular formula C12H9BrO2S and a molecular weight of 297.17 g/mol. Its IUPAC name is methyl 5-(2-bromophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-bromophenyl)thiophene-2-carboxylate
PubChem CID117222348
Molecular FormulaC12H9BrO2S
Molecular Weight297.17 g/mol
Exact Mass295.95
IUPAC Namemethyl 5-(2-bromophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2Br)s1
InChIInChI=1S/C12H9BrO2S/c1-15-12(14)11-7-6-10(16-11)8-4-2-3-5-9(8)13/h2-7H,1H3
InChIKeyDMRFVDDAPBUKSV-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(2-bromophenyl)thiophen-2-yl]ethanone
CID 28818946
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
methyl 5-[2-[[(2S)-oxiran-2-yl]methoxy]phenyl]thiophene-2-carboxylate
CID 58847505
methyl 5-(1-benzothiophen-2-yl)thiophene-2-carboxylate
CID 3265084
methyl 5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-carboxylate
CID 14871953
methyl 5-(2-bromophenyl)-1,2-oxazole-3-carboxylate
CID 57362719
5-[2-(methoxymethyl)phenyl]thiophene-2-carboxylic acid
CID 54965438
3-[5-(2-bromophenyl)thiophen-2-yl]-2-methylprop-2-enoic acid
CID 79725688
methyl 5-[1-[5-(2-methoxyphenyl)thiophen-2-yl]ethylcarbamoyl]thiophene-2-carboxylate
CID 69292192
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117222354
5-(8-bromo-4-methoxyquinolin-3-yl)thiophene-2-carboxylic acid
CID 118407521
hydrazine;5-methoxycarbonylthiophene-2-carboxylic acid
CID 159424463

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-bromophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(2-bromophenyl)thiophene-2-carboxylate (CID 117222348) is methyl 5-(2-bromophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(2-bromophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(2-bromophenyl)thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccccc2Br)s1.
What is the InChIKey of methyl 5-(2-bromophenyl)thiophene-2-carboxylate?
The InChIKey is DMRFVDDAPBUKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2S/c1-15-12(14)11-7-6-10(16-11)8-4-2-3-5-9(8)13/h2-7H,1H3.
What are the key properties of methyl 5-(2-bromophenyl)thiophene-2-carboxylate?
methyl 5-(2-bromophenyl)thiophene-2-carboxylate has a molecular weight of 297.17 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-bromophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 117222348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).