2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione

C24H19NO2S — CID 3499444

IUPAC2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione
SMILESCSc1ccc(C=C2C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H19NO2S/c1-16-6-5-7-18(14-16)25-23(26)21-9-4-3-8-20(21)22(24(25)27)15-17-10-12-19(28-2)13-11-17/h3-15H,1-2H3
InChIKeyKWIFVPAWOLCHKZ-UHFFFAOYSA-N
MW385.49 g/mol
LogP5.44
Rot. Bonds3

About 2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione

2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione (PubChem CID 3499444) has the molecular formula C24H19NO2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione
PubChem CID3499444
Molecular FormulaC24H19NO2S
Molecular Weight385.49 g/mol
Exact Mass385.11
IUPAC Name2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione
SMILESCSc1ccc(C=C2C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C24H19NO2S/c1-16-6-5-7-18(14-16)25-23(26)21-9-4-3-8-20(21)22(24(25)27)15-17-10-12-19(28-2)13-11-17/h3-15H,1-2H3
InChIKeyKWIFVPAWOLCHKZ-UHFFFAOYSA-N
XLogP5.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.44
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 7971937
(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 2570121
4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 4966812
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 3364104
2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene
CID 76760087
(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione
CID 2456646
(4Z)-2-(3-methylphenyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 2432201
2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione
CID 164982744
2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 2688947
(5Z)-5-[(4-fluorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248487
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982
4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4022647

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of 2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione (CID 3499444) is 2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione is CSc1ccc(C=C2C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc1.
What is the InChIKey of 2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione?
The InChIKey is KWIFVPAWOLCHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2S/c1-16-6-5-7-18(14-16)25-23(26)21-9-4-3-8-20(21)22(24(25)27)15-17-10-12-19(28-2)13-11-17/h3-15H,1-2H3.
What are the key properties of 2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione?
2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione has a molecular weight of 385.49 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4-[(4-methylsulfanylphenyl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 3499444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).