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

C14H9NO2S — CID 2752455

IUPAC4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccccc2C1=Cc1cccs1
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)
InChIKeyUZHYAKZJXGBDPR-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.56
Rot. Bonds1

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

4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione (PubChem CID 2752455) has the molecular formula C14H9NO2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione
PubChem CID2752455
Molecular FormulaC14H9NO2S
Molecular Weight255.30 g/mol
Exact Mass255.04
IUPAC Name4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2ccccc2C1=Cc1cccs1
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)
InChIKeyUZHYAKZJXGBDPR-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione?
The IUPAC name of 4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione (CID 2752455) is 4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione.
What is the SMILES notation for 4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione?
The canonical SMILES for 4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione is O=C1NC(=O)c2ccccc2C1=Cc1cccs1.
What is the InChIKey of 4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione?
The InChIKey is UZHYAKZJXGBDPR-UHFFFAOYSA-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).
What are the key properties of 4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione?
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 4-(thiophen-2-ylmethylidene)isoquinoline-1,3-dione is sourced from PubChem (CID 2752455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).