1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione

C17H17NO2S — CID 4879015

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C17H17NO2S/c19-15(16-6-3-11-21-16)7-8-17(20)18-10-9-13-4-1-2-5-14(13)12-18/h1-6,11H,7-10,12H2
InChIKeyYUWVPPGESYYPDY-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.30
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione

1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 4879015) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID4879015
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C17H17NO2S/c19-15(16-6-3-11-21-16)7-8-17(20)18-10-9-13-4-1-2-5-14(13)12-18/h1-6,11H,7-10,12H2
InChIKeyYUWVPPGESYYPDY-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione (CID 4879015) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1CCc2ccccc2C1)c1cccs1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is YUWVPPGESYYPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-15(16-6-3-11-21-16)7-8-17(20)18-10-9-13-4-1-2-5-14(13)12-18/h1-6,11H,7-10,12H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 299.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 4879015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).