(5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

C29H21N3O2S — CID 121364175

IUPAC(5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1ccc(N(c2ccccc2)c2cccc3ccccc23)s1
InChIInChI=1S/C29H21N3O2S/c1-19-24(28(33)31(2)29(34)25(19)18-30)17-22-15-16-27(35-22)32(21-11-4-3-5-12-21)26-14-8-10-20-9-6-7-13-23(20)26/h3-17H,1-2H3/b24-17+
InChIKeyGWOBTEGHLBJGGI-JJIBRWJFSA-N
MW475.57 g/mol
LogP6.59
Rot. Bonds4

About (5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile

(5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 121364175) has the molecular formula C29H21N3O2S and a molecular weight of 475.57 g/mol. Its IUPAC name is (5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID121364175
Molecular FormulaC29H21N3O2S
Molecular Weight475.57 g/mol
Exact Mass475.14
IUPAC Name(5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1ccc(N(c2ccccc2)c2cccc3ccccc23)s1
InChIInChI=1S/C29H21N3O2S/c1-19-24(28(33)31(2)29(34)25(19)18-30)17-22-15-16-27(35-22)32(21-11-4-3-5-12-21)26-14-8-10-20-9-6-7-13-23(20)26/h3-17H,1-2H3/b24-17+
InChIKeyGWOBTEGHLBJGGI-JJIBRWJFSA-N
XLogP6.59
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(5E)-5-[[5-(N-[5-[(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)methyl]naphthalen-1-yl]anilino)thiophen-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 163703444
3-[[5-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]thiophen-2-yl]-naphthalen-1-ylamino]benzonitrile
CID 129181524
(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253724
(2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one
CID 146551923
5-[[5-(4-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 138700360
(5E)-1-methyl-5-[[5-(N-phenylanilino)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 167153653
2-[[5-(3-chloro-N-(4-methylnaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 126637131
(5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 118320724
2-[[5-(3-chloro-N-(4-chloronaphthalen-1-yl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 129181637
N-naphthalen-1-yl-5-[4-[(E)-2-[4-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]phenyl]ethenyl]phenyl]-N-phenylthiophen-2-amine
CID 21024780
N,N-diphenylnaphthalen-1-amine
CID 11392281
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556

Frequently Asked Questions

What is the IUPAC name of (5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 121364175) is (5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1ccc(N(c2ccccc2)c2cccc3ccccc23)s1.
What is the InChIKey of (5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is GWOBTEGHLBJGGI-JJIBRWJFSA-N. The full InChI is InChI=1S/C29H21N3O2S/c1-19-24(28(33)31(2)29(34)25(19)18-30)17-22-15-16-27(35-22)32(21-11-4-3-5-12-21)26-14-8-10-20-9-6-7-13-23(20)26/h3-17H,1-2H3/b24-17+.
What are the key properties of (5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?
(5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 475.57 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1,4-dimethyl-5-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 121364175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).