ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate

C13H19NO2S — CID 55122539

IUPACethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate
SMILESCCOC(=O)C(C)NC1CCCc2sccc21
InChIInChI=1S/C13H19NO2S/c1-3-16-13(15)9(2)14-11-5-4-6-12-10(11)7-8-17-12/h7-9,11,14H,3-6H2,1-2H3
InChIKeyRHKSPHNSRKGZNI-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.67
Rot. Bonds4

About ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate

ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate (PubChem CID 55122539) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate
PubChem CID55122539
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate
SMILESCCOC(=O)C(C)NC1CCCc2sccc21
InChIInChI=1S/C13H19NO2S/c1-3-16-13(15)9(2)14-11-5-4-6-12-10(11)7-8-17-12/h7-9,11,14H,3-6H2,1-2H3
InChIKeyRHKSPHNSRKGZNI-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate?
The IUPAC name of ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate (CID 55122539) is ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate.
What is the SMILES notation for ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate?
The canonical SMILES for ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate is CCOC(=O)C(C)NC1CCCc2sccc21.
What is the InChIKey of ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate?
The InChIKey is RHKSPHNSRKGZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-16-13(15)9(2)14-11-5-4-6-12-10(11)7-8-17-12/h7-9,11,14H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate?
ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate has a molecular weight of 253.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanoate is sourced from PubChem (CID 55122539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).