[acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate

C14H15NO3S — CID 14877835

IUPAC[acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate
SMILESCC(=O)ON(C(C)=O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C14H15NO3S/c1-9(15(10(2)16)18-11(3)17)14-8-12-6-4-5-7-13(12)19-14/h4-9H,1-3H3
InChIKeyCOIGEOKAXNVRIN-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.29
Rot. Bonds2

About [acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate

[acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate (PubChem CID 14877835) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is [acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate.

Molecular Properties

Compound Name[acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate
PubChem CID14877835
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name[acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate
SMILESCC(=O)ON(C(C)=O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C14H15NO3S/c1-9(15(10(2)16)18-11(3)17)14-8-12-6-4-5-7-13(12)19-14/h4-9H,1-3H3
InChIKeyCOIGEOKAXNVRIN-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate?
The IUPAC name of [acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate (CID 14877835) is [acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate.
What is the SMILES notation for [acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate?
The canonical SMILES for [acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate is CC(=O)ON(C(C)=O)C(C)c1cc2ccccc2s1.
What is the InChIKey of [acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate?
The InChIKey is COIGEOKAXNVRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9(15(10(2)16)18-11(3)17)14-8-12-6-4-5-7-13(12)19-14/h4-9H,1-3H3.
What are the key properties of [acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate?
[acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate has a molecular weight of 277.35 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl-[1-(1-benzothiophen-2-yl)ethyl]amino] acetate is sourced from PubChem (CID 14877835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).