[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C15H15NO3S — CID 3671674

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)c1ccc[nH]1
InChIInChI=1S/C15H15NO3S/c17-12(11-5-3-7-16-11)9-19-15(18)14-8-10-4-1-2-6-13(10)20-14/h3,5,7-8,16H,1-2,4,6,9H2
InChIKeyPHUCXAMWQXTFJK-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.99
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 3671674) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID3671674
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc2c(s1)CCCC2)c1ccc[nH]1
InChIInChI=1S/C15H15NO3S/c17-12(11-5-3-7-16-11)9-19-15(18)14-8-10-4-1-2-6-13(10)20-14/h3,5,7-8,16H,1-2,4,6,9H2
InChIKeyPHUCXAMWQXTFJK-UHFFFAOYSA-N
XLogP2.99
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 3671674) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1cc2c(s1)CCCC2)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is PHUCXAMWQXTFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-12(11-5-3-7-16-11)9-19-15(18)14-8-10-4-1-2-6-13(10)20-14/h3,5,7-8,16H,1-2,4,6,9H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3671674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).