2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione

C22H17NO2S — CID 4806074

IUPAC2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
SMILESCc1ccc(C=C2C(=O)N(c3ccccc3C)C(=O)c3ccccc32)s1
InChIInChI=1S/C22H17NO2S/c1-14-7-3-6-10-20(14)23-21(24)18-9-5-4-8-17(18)19(22(23)25)13-16-12-11-15(2)26-16/h3-13H,1-2H3
InChIKeyVGAINJJRXKLGJX-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.09
Rot. Bonds2

About 2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione

2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione (PubChem CID 4806074) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
PubChem CID4806074
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Name2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
SMILESCc1ccc(C=C2C(=O)N(c3ccccc3C)C(=O)c3ccccc32)s1
InChIInChI=1S/C22H17NO2S/c1-14-7-3-6-10-20(14)23-21(24)18-9-5-4-8-17(18)19(22(23)25)13-16-12-11-15(2)26-16/h3-13H,1-2H3
InChIKeyVGAINJJRXKLGJX-UHFFFAOYSA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

(4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18208409
4-[[4-(dimethylamino)phenyl]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 30592115
(4Z)-4-[(4-ethylphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 7971897
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 4783304
(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 6212113
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18291388
2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
CID 9334478
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6532773
(5E)-1-(2-fluorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5291613
(3Z)-3-[(5-methylthiophen-2-yl)methylidene]-1-benzofuran-2-one
CID 56827924
3-benzylidene-2-(2-methylphenyl)isoindol-1-one
CID 3294235
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 6212304

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione (CID 4806074) is 2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione is Cc1ccc(C=C2C(=O)N(c3ccccc3C)C(=O)c3ccccc32)s1.
What is the InChIKey of 2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
The InChIKey is VGAINJJRXKLGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S/c1-14-7-3-6-10-20(14)23-21(24)18-9-5-4-8-17(18)19(22(23)25)13-16-12-11-15(2)26-16/h3-13H,1-2H3.
What are the key properties of 2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione?
2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione has a molecular weight of 359.45 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 4806074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).