ethyl 4-(5-aminothiophen-2-yl)benzoate

C13H13NO2S — CID 19014273

IUPACethyl 4-(5-aminothiophen-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N)s2)cc1
InChIInChI=1S/C13H13NO2S/c1-2-16-13(15)10-5-3-9(4-6-10)11-7-8-12(14)17-11/h3-8H,2,14H2,1H3
InChIKeyYXGXFHXSLCQXCD-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.17
Rot. Bonds3

About ethyl 4-(5-aminothiophen-2-yl)benzoate

ethyl 4-(5-aminothiophen-2-yl)benzoate (PubChem CID 19014273) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is ethyl 4-(5-aminothiophen-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-aminothiophen-2-yl)benzoate
PubChem CID19014273
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Nameethyl 4-(5-aminothiophen-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N)s2)cc1
InChIInChI=1S/C13H13NO2S/c1-2-16-13(15)10-5-3-9(4-6-10)11-7-8-12(14)17-11/h3-8H,2,14H2,1H3
InChIKeyYXGXFHXSLCQXCD-UHFFFAOYSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(5-bromothiophen-2-yl)benzoate
CID 11630973
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-(5-carbonazidoylthiophen-2-yl)benzoate
CID 54340047
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
ethyl 4-aminobenzoate
CID 2337
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-aminothiophen-2-yl)benzoate?
The IUPAC name of ethyl 4-(5-aminothiophen-2-yl)benzoate (CID 19014273) is ethyl 4-(5-aminothiophen-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-aminothiophen-2-yl)benzoate?
The canonical SMILES for ethyl 4-(5-aminothiophen-2-yl)benzoate is CCOC(=O)c1ccc(-c2ccc(N)s2)cc1.
What is the InChIKey of ethyl 4-(5-aminothiophen-2-yl)benzoate?
The InChIKey is YXGXFHXSLCQXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-2-16-13(15)10-5-3-9(4-6-10)11-7-8-12(14)17-11/h3-8H,2,14H2,1H3.
What are the key properties of ethyl 4-(5-aminothiophen-2-yl)benzoate?
ethyl 4-(5-aminothiophen-2-yl)benzoate has a molecular weight of 247.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-aminothiophen-2-yl)benzoate is sourced from PubChem (CID 19014273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).