methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate

C14H13BrO3S — CID 153329192

IUPACmethyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OC(C)c1ccccc1
InChIInChI=1S/C14H13BrO3S/c1-9(10-6-4-3-5-7-10)18-12-11(15)8-19-13(12)14(16)17-2/h3-9H,1-2H3
InChIKeyRMXZWHDXTQWQAN-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.44
Rot. Bonds4

About methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate

methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate (PubChem CID 153329192) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate
PubChem CID153329192
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Namemethyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OC(C)c1ccccc1
InChIInChI=1S/C14H13BrO3S/c1-9(10-6-4-3-5-7-10)18-12-11(15)8-19-13(12)14(16)17-2/h3-9H,1-2H3
InChIKeyRMXZWHDXTQWQAN-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate (CID 153329192) is methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate is COC(=O)c1scc(Br)c1OC(C)c1ccccc1.
What is the InChIKey of methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate?
The InChIKey is RMXZWHDXTQWQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-9(10-6-4-3-5-7-10)18-12-11(15)8-19-13(12)14(16)17-2/h3-9H,1-2H3.
What are the key properties of methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate?
methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate has a molecular weight of 341.23 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 153329192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).