ethyl 5-acetamido-1-benzothiophene-2-carboxylate

C13H13NO3S — CID 47170083

IUPACethyl 5-acetamido-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(C)=O)ccc2s1
InChIInChI=1S/C13H13NO3S/c1-3-17-13(16)12-7-9-6-10(14-8(2)15)4-5-11(9)18-12/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyFZLKDTMOUXSIFQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.04
Rot. Bonds3

About ethyl 5-acetamido-1-benzothiophene-2-carboxylate

ethyl 5-acetamido-1-benzothiophene-2-carboxylate (PubChem CID 47170083) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 5-acetamido-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetamido-1-benzothiophene-2-carboxylate
PubChem CID47170083
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Nameethyl 5-acetamido-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(C)=O)ccc2s1
InChIInChI=1S/C13H13NO3S/c1-3-17-13(16)12-7-9-6-10(14-8(2)15)4-5-11(9)18-12/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyFZLKDTMOUXSIFQ-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetamido-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-acetamido-1-benzothiophene-2-carboxylate (CID 47170083) is ethyl 5-acetamido-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-acetamido-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-acetamido-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(C)=O)ccc2s1.
What is the InChIKey of ethyl 5-acetamido-1-benzothiophene-2-carboxylate?
The InChIKey is FZLKDTMOUXSIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-3-17-13(16)12-7-9-6-10(14-8(2)15)4-5-11(9)18-12/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 5-acetamido-1-benzothiophene-2-carboxylate?
ethyl 5-acetamido-1-benzothiophene-2-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetamido-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 47170083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).