2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid

C17H17NO5S — CID 2998373

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid
SMILESO=C(CN1CCc2ccccc2C1)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C15H15NOS.C2H2O4/c17-14(15-6-3-9-18-15)11-16-8-7-12-4-1-2-5-13(12)10-16;3-1(4)2(5)6/h1-6,9H,7-8,10-11H2;(H,3,4)(H,5,6)
InChIKeyAXEPRGZCZHQQJR-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.14
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid (PubChem CID 2998373) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid
PubChem CID2998373
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid
SMILESO=C(CN1CCc2ccccc2C1)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C15H15NOS.C2H2O4/c17-14(15-6-3-9-18-15)11-16-8-7-12-4-1-2-5-13(12)10-16;3-1(4)2(5)6/h1-6,9H,7-8,10-11H2;(H,3,4)(H,5,6)
InChIKeyAXEPRGZCZHQQJR-UHFFFAOYSA-N
XLogP2.14
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Ketotifen Fumarate
CID 5282408
[4-(3-Phenyl-propyl)-piperazin-1-yl]-thiophen-2-yl-methanone
CID 11948879
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 4879015
Oxalic acid;thiophen-2-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17366379
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
CID 2385117
(Z)-but-2-enedioic acid;2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 25144680
(E)-but-2-enedioic acid,10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one
CID 36856
1-(Thiophen-2-yl)-2-(4-(3-(trifluoromethyl)benzyl)piperazin-1-yl)ethanone oxalate
CID 71780779
[4-[(2-Methylphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
CID 2879927
3,4-dihydro-1H-isoquinolin-2-yl-[1-(thiophen-2-ylmethyl)piperidin-4-yl]methanone;oxalic acid
CID 2903751
Oxalic acid;2-(1-phenylethylamino)-1-thiophen-2-ylethanone
CID 16240775
2-(Benzylthio)-1-(4-(2-oxo-2-(thiophen-2-yl)ethyl)piperazin-1-yl)ethanone oxalate
CID 71780757

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid (CID 2998373) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid is O=C(CN1CCc2ccccc2C1)c1cccs1.O=C(O)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid?
The InChIKey is AXEPRGZCZHQQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS.C2H2O4/c17-14(15-6-3-9-18-15)11-16-8-7-12-4-1-2-5-13(12)10-16;3-1(4)2(5)6/h1-6,9H,7-8,10-11H2;(H,3,4)(H,5,6).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid has a molecular weight of 347.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone;oxalic acid is sourced from PubChem (CID 2998373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).