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

C21H14BrNO2S — CID 18208409

IUPAC(4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
SMILESCc1ccccc1N1C(=O)/C(=C/c2ccc(Br)s2)c2ccccc2C1=O
InChIInChI=1S/C21H14BrNO2S/c1-13-6-2-5-9-18(13)23-20(24)16-8-4-3-7-15(16)17(21(23)25)12-14-10-11-19(22)26-14/h2-12H,1H3/b17-12+
InChIKeyULTOBKNDXHPLGX-SFQUDFHCSA-N
MW424.32 g/mol
LogP5.55
Rot. Bonds2

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

(4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione (PubChem CID 18208409) has the molecular formula C21H14BrNO2S and a molecular weight of 424.32 g/mol. Its IUPAC name is (4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
PubChem CID18208409
Molecular FormulaC21H14BrNO2S
Molecular Weight424.32 g/mol
Exact Mass422.99
IUPAC Name(4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
SMILESCc1ccccc1N1C(=O)/C(=C/c2ccc(Br)s2)c2ccccc2C1=O
InChIInChI=1S/C21H14BrNO2S/c1-13-6-2-5-9-18(13)23-20(24)16-8-4-3-7-15(16)17(21(23)25)12-14-10-11-19(22)26-14/h2-12H,1H3/b17-12+
InChIKeyULTOBKNDXHPLGX-SFQUDFHCSA-N
XLogP5.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.32
LogP ≤ 55.55
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'}

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Related Compounds

2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 4806074
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6532773
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
(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
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 4783304
2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
CID 9334478
4-bromo-2-(2-methylphenyl)isoindole-1,3-dione
CID 169336941
3-benzylidene-2-(2-methylphenyl)isoindol-1-one
CID 3294235
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126107236
N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 43012017

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
The IUPAC name of (4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione (CID 18208409) is (4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
The canonical SMILES for (4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione is Cc1ccccc1N1C(=O)/C(=C/c2ccc(Br)s2)c2ccccc2C1=O.
What is the InChIKey of (4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
The InChIKey is ULTOBKNDXHPLGX-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H14BrNO2S/c1-13-6-2-5-9-18(13)23-20(24)16-8-4-3-7-15(16)17(21(23)25)12-14-10-11-19(22)26-14/h2-12H,1H3/b17-12+.
What are the key properties of (4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
(4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione has a molecular weight of 424.32 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 18208409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).