ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

C15H15NO3S — CID 618382

IUPACethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=O
InChIInChI=1S/C15H15NO3S/c1-2-19-15(18)12-10-6-5-7-11(17)13(10)20-14(12)16-8-3-4-9-16/h3-4,8-9H,2,5-7H2,1H3
InChIKeyATBIVZVSVDEFCL-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.23
Rot. Bonds3

About ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 618382) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID618382
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Nameethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=O
InChIInChI=1S/C15H15NO3S/c1-2-19-15(18)12-10-6-5-7-11(17)13(10)20-14(12)16-8-3-4-9-16/h3-4,8-9H,2,5-7H2,1H3
InChIKeyATBIVZVSVDEFCL-UHFFFAOYSA-N
XLogP3.23
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (CID 618382) is ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=O.
What is the InChIKey of ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is ATBIVZVSVDEFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-2-19-15(18)12-10-6-5-7-11(17)13(10)20-14(12)16-8-3-4-9-16/h3-4,8-9H,2,5-7H2,1H3.
What are the key properties of ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-2-pyrrol-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 618382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).