(5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C19H23N3O3S — CID 118320724

IUPAC(5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCC(C)N1C(=O)C(C#N)=C(C)/C(=C\c2ccc(N(C)CCO)s2)C1=O
InChIInChI=1S/C19H23N3O3S/c1-5-12(2)22-18(24)15(13(3)16(11-20)19(22)25)10-14-6-7-17(26-14)21(4)8-9-23/h6-7,10,12,23H,5,8-9H2,1-4H3/b15-10+
InChIKeyKPMCYPCEJNBCSV-XNTDXEJSSA-N
MW373.48 g/mol
LogP2.57
Rot. Bonds6

About (5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 118320724) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID118320724
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name(5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCC(C)N1C(=O)C(C#N)=C(C)/C(=C\c2ccc(N(C)CCO)s2)C1=O
InChIInChI=1S/C19H23N3O3S/c1-5-12(2)22-18(24)15(13(3)16(11-20)19(22)25)10-14-6-7-17(26-14)21(4)8-9-23/h6-7,10,12,23H,5,8-9H2,1-4H3/b15-10+
InChIKeyKPMCYPCEJNBCSV-XNTDXEJSSA-N
XLogP2.57
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-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

Frequently Asked Questions

What is the IUPAC name of (5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 118320724) is (5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCC(C)N1C(=O)C(C#N)=C(C)/C(=C\c2ccc(N(C)CCO)s2)C1=O.
What is the InChIKey of (5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is KPMCYPCEJNBCSV-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-5-12(2)22-18(24)15(13(3)16(11-20)19(22)25)10-14-6-7-17(26-14)21(4)8-9-23/h6-7,10,12,23H,5,8-9H2,1-4H3/b15-10+.
What are the key properties of (5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 373.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-butan-2-yl-5-[[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 118320724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).