ethyl 3-(1-benzothiophen-5-ylamino)propanoate

C13H15NO2S — CID 65474309

IUPACethyl 3-(1-benzothiophen-5-ylamino)propanoate
SMILESCCOC(=O)CCNc1ccc2sccc2c1
InChIInChI=1S/C13H15NO2S/c1-2-16-13(15)5-7-14-11-3-4-12-10(9-11)6-8-17-12/h3-4,6,8-9,14H,2,5,7H2,1H3
InChIKeyRVYQZBOBQYNMJD-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.27
Rot. Bonds5

About ethyl 3-(1-benzothiophen-5-ylamino)propanoate

ethyl 3-(1-benzothiophen-5-ylamino)propanoate (PubChem CID 65474309) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is ethyl 3-(1-benzothiophen-5-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-benzothiophen-5-ylamino)propanoate
PubChem CID65474309
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Nameethyl 3-(1-benzothiophen-5-ylamino)propanoate
SMILESCCOC(=O)CCNc1ccc2sccc2c1
InChIInChI=1S/C13H15NO2S/c1-2-16-13(15)5-7-14-11-3-4-12-10(9-11)6-8-17-12/h3-4,6,8-9,14H,2,5,7H2,1H3
InChIKeyRVYQZBOBQYNMJD-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzothiophen-5-ylamino)propanoate?
The IUPAC name of ethyl 3-(1-benzothiophen-5-ylamino)propanoate (CID 65474309) is ethyl 3-(1-benzothiophen-5-ylamino)propanoate.
What is the SMILES notation for ethyl 3-(1-benzothiophen-5-ylamino)propanoate?
The canonical SMILES for ethyl 3-(1-benzothiophen-5-ylamino)propanoate is CCOC(=O)CCNc1ccc2sccc2c1.
What is the InChIKey of ethyl 3-(1-benzothiophen-5-ylamino)propanoate?
The InChIKey is RVYQZBOBQYNMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-16-13(15)5-7-14-11-3-4-12-10(9-11)6-8-17-12/h3-4,6,8-9,14H,2,5,7H2,1H3.
What are the key properties of ethyl 3-(1-benzothiophen-5-ylamino)propanoate?
ethyl 3-(1-benzothiophen-5-ylamino)propanoate has a molecular weight of 249.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzothiophen-5-ylamino)propanoate is sourced from PubChem (CID 65474309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).