ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate

C14H13BrO3S — CID 10854689

IUPACethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c(C(O)c2ccccc2)s1
InChIInChI=1S/C14H13BrO3S/c1-2-18-14(17)11-8-10(15)13(19-11)12(16)9-6-4-3-5-7-9/h3-8,12,16H,2H2,1H3
InChIKeyZLZPLPNZXNZHCR-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.77
Rot. Bonds4

About ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate

ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate (PubChem CID 10854689) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate
PubChem CID10854689
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Nameethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c(C(O)c2ccccc2)s1
InChIInChI=1S/C14H13BrO3S/c1-2-18-14(17)11-8-10(15)13(19-11)12(16)9-6-4-3-5-7-9/h3-8,12,16H,2H2,1H3
InChIKeyZLZPLPNZXNZHCR-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate
CID 10831073
ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
ethyl 7-bromo-1-benzothiophene-2-carboxylate
CID 71695295
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate
CID 39999220
ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
CID 161205106
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate
CID 5294728
ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
CID 67185420
ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate
CID 10625881

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate (CID 10854689) is ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate is CCOC(=O)c1cc(Br)c(C(O)c2ccccc2)s1.
What is the InChIKey of ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate?
The InChIKey is ZLZPLPNZXNZHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-2-18-14(17)11-8-10(15)13(19-11)12(16)9-6-4-3-5-7-9/h3-8,12,16H,2H2,1H3.
What are the key properties of ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate?
ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate has a molecular weight of 341.23 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate is sourced from PubChem (CID 10854689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).