(4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione

C14H9NO2S — CID 10777396

IUPAC(4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccccc2/C1=C\c1cccs1
InChIInChI=1S/C14H9NO2S/c16-13-11-6-2-1-5-10(11)12(14(17)15-13)8-9-4-3-7-18-9/h1-8H,(H,15,16,17)/b12-8+
InChIKeyUZHYAKZJXGBDPR-XYOKQWHBSA-N
MW255.30 g/mol
LogP2.56
Rot. Bonds1

About (4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione

(4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione (PubChem CID 10777396) has the molecular formula C14H9NO2S and a molecular weight of 255.30 g/mol. Its IUPAC name is (4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione
PubChem CID10777396
Molecular FormulaC14H9NO2S
Molecular Weight255.30 g/mol
Exact Mass255.04
IUPAC Name(4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccccc2/C1=C\c1cccs1
InChIInChI=1S/C14H9NO2S/c16-13-11-6-2-1-5-10(11)12(14(17)15-13)8-9-4-3-7-18-9/h1-8H,(H,15,16,17)/b12-8+
InChIKeyUZHYAKZJXGBDPR-XYOKQWHBSA-N
XLogP2.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Thieno(2,3-c)isoquinolin-5(4H)-one
CID 9899130
Jms-053
CID 124141953
4-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)thiophene-2-carboxamide
CID 6486036
2-phenylthieno[3,2-c]pyridine-4,6,7(5H)-trione
CID 139193964
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 4797153
2-hydroxy-6-[[4-(2-thienyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
CID 118732922
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylthiophen-2-yl)methanone
CID 24820072
3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methanone
CID 380532
N-(thiophen-2-ylmethyl)benzamide
CID 722524
N-cyclohexyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549206
2-hydroxy-6-thiophen-2-yl-4H-isoquinoline-1,3-dione
CID 56837842
2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione
CID 57390151

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione?
The IUPAC name of (4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione (CID 10777396) is (4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione?
The canonical SMILES for (4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione is O=C1NC(=O)c2ccccc2/C1=C\c1cccs1.
What is the InChIKey of (4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione?
The InChIKey is UZHYAKZJXGBDPR-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H9NO2S/c16-13-11-6-2-1-5-10(11)12(14(17)15-13)8-9-4-3-7-18-9/h1-8H,(H,15,16,17)/b12-8+.
What are the key properties of (4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione?
(4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione has a molecular weight of 255.30 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione is sourced from PubChem (CID 10777396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).