ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate

C14H13BrO3S — CID 10831073

IUPACethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Br)sc1C(O)c1ccccc1
InChIInChI=1S/C14H13BrO3S/c1-2-18-14(17)10-8-11(15)19-13(10)12(16)9-6-4-3-5-7-9/h3-8,12,16H,2H2,1H3
InChIKeyWVOLRBBCFXPQFS-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.77
Rot. Bonds4

About ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate

ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate (PubChem CID 10831073) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate
PubChem CID10831073
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Nameethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Br)sc1C(O)c1ccccc1
InChIInChI=1S/C14H13BrO3S/c1-2-18-14(17)10-8-11(15)19-13(10)12(16)9-6-4-3-5-7-9/h3-8,12,16H,2H2,1H3
InChIKeyWVOLRBBCFXPQFS-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 4-bromo-5-[hydroxy(phenyl)methyl]thiophene-2-carboxylate
CID 10854689
ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate
CID 125265673
ethyl 5-bromo-2-(trifluoromethyl)thiophene-3-carboxylate
CID 119054214
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 5-[(4-ethoxycarbonyl-3-hydroxy-5-methylthiophen-2-yl)-phenylmethyl]-4-hydroxy-2-methylthiophene-3-carboxylate
CID 5294728
ethyl 2-(2-ethoxy-2-phenylacetyl)benzoate
CID 141031593
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl 5-[hydroxy(phenyl)methyl]indolizine-7-carboxylate
CID 171758357
ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate (CID 10831073) is ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate is CCOC(=O)c1cc(Br)sc1C(O)c1ccccc1.
What is the InChIKey of ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate?
The InChIKey is WVOLRBBCFXPQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-2-18-14(17)10-8-11(15)19-13(10)12(16)9-6-4-3-5-7-9/h3-8,12,16H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate?
ethyl 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-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 5-bromo-2-[hydroxy(phenyl)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 10831073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).