[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate

C16H15NO3S — CID 2361483

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C16H15NO3S/c18-15(11-20-16(19)14-6-3-9-21-14)17-8-7-12-4-1-2-5-13(12)10-17/h1-6,9H,7-8,10-11H2
InChIKeyICHIPLIDLJTKIW-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.49
Rot. Bonds3

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2361483) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2361483
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C16H15NO3S/c18-15(11-20-16(19)14-6-3-9-21-14)17-8-7-12-4-1-2-5-13(12)10-17/h1-6,9H,7-8,10-11H2
InChIKeyICHIPLIDLJTKIW-UHFFFAOYSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate (CID 2361483) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate is O=C(OCC(=O)N1CCc2ccccc2C1)c1cccs1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is ICHIPLIDLJTKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-15(11-20-16(19)14-6-3-9-21-14)17-8-7-12-4-1-2-5-13(12)10-17/h1-6,9H,7-8,10-11H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2361483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).