(3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate

C21H15NO2S — CID 25058406

IUPAC(3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate
SMILESO=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1cccs1
InChIInChI=1S/C21H15NO2S/c23-21(19-11-6-12-25-19)24-14-18-17-10-5-4-9-16(17)13-22-20(18)15-7-2-1-3-8-15/h1-13H,14H2
InChIKeyDXAYFUZIXCXGST-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.32
Rot. Bonds4

About (3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate

(3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate (PubChem CID 25058406) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is (3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate
PubChem CID25058406
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name(3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate
SMILESO=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1cccs1
InChIInChI=1S/C21H15NO2S/c23-21(19-11-6-12-25-19)24-14-18-17-10-5-4-9-16(17)13-22-20(18)15-7-2-1-3-8-15/h1-13H,14H2
InChIKeyDXAYFUZIXCXGST-UHFFFAOYSA-N
XLogP5.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate?
The IUPAC name of (3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate (CID 25058406) is (3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate.
What is the SMILES notation for (3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate?
The canonical SMILES for (3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate is O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1cccs1.
What is the InChIKey of (3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate?
The InChIKey is DXAYFUZIXCXGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S/c23-21(19-11-6-12-25-19)24-14-18-17-10-5-4-9-16(17)13-22-20(18)15-7-2-1-3-8-15/h1-13H,14H2.
What are the key properties of (3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate?
(3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylisoquinolin-4-yl)methyl thiophene-2-carboxylate is sourced from PubChem (CID 25058406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).