ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate

C17H19NO3S — CID 54433792

IUPACethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate
SMILESCCOC(=O)CCCc1ccc(C(=O)c2cccc(N)c2)s1
InChIInChI=1S/C17H19NO3S/c1-2-21-16(19)8-4-7-14-9-10-15(22-14)17(20)12-5-3-6-13(18)11-12/h3,5-6,9-11H,2,4,7-8,18H2,1H3
InChIKeyWJIGBPSOCAAVHY-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.45
Rot. Bonds7

About ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate

ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate (PubChem CID 54433792) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate
PubChem CID54433792
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Nameethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate
SMILESCCOC(=O)CCCc1ccc(C(=O)c2cccc(N)c2)s1
InChIInChI=1S/C17H19NO3S/c1-2-21-16(19)8-4-7-14-9-10-15(22-14)17(20)12-5-3-6-13(18)11-12/h3,5-6,9-11H,2,4,7-8,18H2,1H3
InChIKeyWJIGBPSOCAAVHY-UHFFFAOYSA-N
XLogP3.45
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-Aminophenyl)(thiophen-2-yl)methanone
CID 23009095
1-[5-(4-Aminophenyl)thiophen-2-yl]ethan-1-one
CID 4962144
1-[5-(3-Aminophenyl)thiophen-2-yl]ethan-1-one
CID 118988955
1-[5-(4-Aminophenyl)thiophen-2-yl]ethanone;hydrochloride
CID 134134702
1-[5-(3-Aminophenyl)thiophen-2-yl]ethanone;hydrochloride
CID 134143192
Methyl (2-bromo-5-(3-amino-4-(phenylethynyl)benzoyl)thiophen-3-yl)acetate
CID 86664844
1-[5-(5-Amino-2-fluorophenyl)thiophen-2-yl]ethanone
CID 68675790
trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate
CID 69242645
(5-Amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone
CID 123911351
[2-[[2-(3-Aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate
CID 143885351
1-[5-(2-Aminophenyl)thiophen-2-yl]ethan-1-one
CID 4962143
1-[5-(3-Aminophenyl)-4-methylthiophen-2-yl]ethanone
CID 134836884

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate?
The IUPAC name of ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate (CID 54433792) is ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate?
The canonical SMILES for ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate is CCOC(=O)CCCc1ccc(C(=O)c2cccc(N)c2)s1.
What is the InChIKey of ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate?
The InChIKey is WJIGBPSOCAAVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-2-21-16(19)8-4-7-14-9-10-15(22-14)17(20)12-5-3-6-13(18)11-12/h3,5-6,9-11H,2,4,7-8,18H2,1H3.
What are the key properties of ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate?
ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate has a molecular weight of 317.41 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-aminobenzoyl)thiophen-2-yl]butanoate is sourced from PubChem (CID 54433792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).