ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate

C14H13BrO3S — CID 65019528

IUPACethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2sccc2Br)cc1
InChIInChI=1S/C14H13BrO3S/c1-2-17-14(16)10-3-5-11(6-4-10)18-9-13-12(15)7-8-19-13/h3-8H,2,9H2,1H3
InChIKeyZSAKDWQYXYLDFO-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.27
Rot. Bonds5

About ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate

ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate (PubChem CID 65019528) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate
PubChem CID65019528
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Nameethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2sccc2Br)cc1
InChIInChI=1S/C14H13BrO3S/c1-2-17-14(16)10-3-5-11(6-4-10)18-9-13-12(15)7-8-19-13/h3-8H,2,9H2,1H3
InChIKeyZSAKDWQYXYLDFO-UHFFFAOYSA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[4-[(3-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 78932867
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
3-bromo-2-[(3-ethylphenoxy)methyl]thiophene
CID 63457538
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
3-[(3-bromothiophen-2-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656451
diethyl 2-[(3-bromothiophen-2-yl)methyl]-2-methylpropanedioate
CID 103972608
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
ethyl 4-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 54790917
(3-bromothiophen-2-yl)methyl 4-amino-3-fluorobenzoate
CID 62682442
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
ethyl 4-decoxybenzoate
CID 3706251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate?
The IUPAC name of ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate (CID 65019528) is ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate.
What is the SMILES notation for ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate?
The canonical SMILES for ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate is CCOC(=O)c1ccc(OCc2sccc2Br)cc1.
What is the InChIKey of ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate?
The InChIKey is ZSAKDWQYXYLDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-2-17-14(16)10-3-5-11(6-4-10)18-9-13-12(15)7-8-19-13/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate?
ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate has a molecular weight of 341.23 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromothiophen-2-yl)methoxy]benzoate is sourced from PubChem (CID 65019528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).