1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

C48H45N3O4S3 — CID 78058236

IUPAC1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCC(CC)CN1C(=O)C(=Cc2cc3sc(-c4sc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c5c4OCCO5)cc3s2)C(C)=C(C#N)C1=O
InChIInChI=1S/C48H45N3O4S3/c1-6-8-9-32(7-2)28-50-47(52)38(31(5)39(27-49)48(50)53)24-37-25-40-41(56-37)26-42(57-40)46-44-43(54-22-23-55-44)45(58-46)33-14-20-36(21-15-33)51(34-16-10-29(3)11-17-34)35-18-12-30(4)13-19-35/h10-21,24-26,32H,6-9,22-23,28H2,1-5H3
InChIKeyGRMGZORDEYOKMP-UHFFFAOYSA-N
MW824.11 g/mol
LogP13.02
Rot. Bonds12

About 1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 78058236) has the molecular formula C48H45N3O4S3 and a molecular weight of 824.11 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID78058236
Molecular FormulaC48H45N3O4S3
Molecular Weight824.11 g/mol
Exact Mass823.26
IUPAC Name1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCC(CC)CN1C(=O)C(=Cc2cc3sc(-c4sc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c5c4OCCO5)cc3s2)C(C)=C(C#N)C1=O
InChIInChI=1S/C48H45N3O4S3/c1-6-8-9-32(7-2)28-50-47(52)38(31(5)39(27-49)48(50)53)24-37-25-40-41(56-37)26-42(57-40)46-44-43(54-22-23-55-44)45(58-46)33-14-20-36(21-15-33)51(34-16-10-29(3)11-17-34)35-18-12-30(4)13-19-35/h10-21,24-26,32H,6-9,22-23,28H2,1-5H3
InChIKeyGRMGZORDEYOKMP-UHFFFAOYSA-N
XLogP13.02
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.11
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile 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

1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile
CID 158455240
(E)-3-[5-[5-[7-[11-(2-ethylhexyl)-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-formylprop-2-enenitrile
CID 88907198
N-(4-hexoxyphenyl)-4-(5-thieno[3,2-b]thiophen-5-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N-[4-(5-thieno[3,2-b]thiophen-5-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]aniline
CID 118283115
5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
CID 139258102
5-[2,5-bis(2-ethylhexyl)-1-(5-methylthiophen-2-yl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophene-2-carbonitrile
CID 146360758
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110032
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile
CID 134393823
5,7-bis(4-methylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 102336686
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
3-[5-[7-[4-(N-(4-butoxyphenyl)-4-propoxyanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
CID 123163061
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102501653
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 90207962

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 78058236) is 1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)C(=Cc2cc3sc(-c4sc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c5c4OCCO5)cc3s2)C(C)=C(C#N)C1=O.
What is the InChIKey of 1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is GRMGZORDEYOKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N3O4S3/c1-6-8-9-32(7-2)28-50-47(52)38(31(5)39(27-49)48(50)53)24-37-25-40-41(56-37)26-42(57-40)46-44-43(54-22-23-55-44)45(58-46)33-14-20-36(21-15-33)51(34-16-10-29(3)11-17-34)35-18-12-30(4)13-19-35/h10-21,24-26,32H,6-9,22-23,28H2,1-5H3.
What are the key properties of 1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 824.11 g/mol, XLogP of 13.02, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 78058236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).