ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate

C13H13NO4S — CID 671917

IUPACethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(O)cccc12
InChIInChI=1S/C13H13NO4S/c1-3-18-13(17)10-8-5-4-6-9(16)11(8)19-12(10)14-7(2)15/h4-6,16H,3H2,1-2H3,(H,14,15)
InChIKeyCJBGJHJKMOOCQE-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.74
Rot. Bonds3

About ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate (PubChem CID 671917) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate
PubChem CID671917
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Nameethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(O)cccc12
InChIInChI=1S/C13H13NO4S/c1-3-18-13(17)10-8-5-4-6-9(16)11(8)19-12(10)14-7(2)15/h4-6,16H,3H2,1-2H3,(H,14,15)
InChIKeyCJBGJHJKMOOCQE-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate (CID 671917) is ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(O)cccc12.
What is the InChIKey of ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate?
The InChIKey is CJBGJHJKMOOCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-3-18-13(17)10-8-5-4-6-9(16)11(8)19-12(10)14-7(2)15/h4-6,16H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-7-hydroxy-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 671917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).