methyl 4-(4-bromophenyl)thiophene-2-carboxylate

C12H9BrO2S — CID 2759829

IUPACmethyl 4-(4-bromophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C12H9BrO2S/c1-15-12(14)11-6-9(7-16-11)8-2-4-10(13)5-3-8/h2-7H,1H3
InChIKeyDNVMJKVPBOOKHZ-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.96
Rot. Bonds2

About methyl 4-(4-bromophenyl)thiophene-2-carboxylate

methyl 4-(4-bromophenyl)thiophene-2-carboxylate (PubChem CID 2759829) has the molecular formula C12H9BrO2S and a molecular weight of 297.17 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)thiophene-2-carboxylate
PubChem CID2759829
Molecular FormulaC12H9BrO2S
Molecular Weight297.17 g/mol
Exact Mass295.95
IUPAC Namemethyl 4-(4-bromophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C12H9BrO2S/c1-15-12(14)11-6-9(7-16-11)8-2-4-10(13)5-3-8/h2-7H,1H3
InChIKeyDNVMJKVPBOOKHZ-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)thiophene-2-carboxylate (CID 2759829) is methyl 4-(4-bromophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of methyl 4-(4-bromophenyl)thiophene-2-carboxylate?
The InChIKey is DNVMJKVPBOOKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2S/c1-15-12(14)11-6-9(7-16-11)8-2-4-10(13)5-3-8/h2-7H,1H3.
What are the key properties of methyl 4-(4-bromophenyl)thiophene-2-carboxylate?
methyl 4-(4-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 4-(4-bromophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 2759829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).