(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide

C24H27N3OS — CID 145041417

IUPAC(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(N)=O)s2)cc/c1=C/C(=CC)N(CC)CC
InChIInChI=1S/C24H27N3OS/c1-6-20(27(7-2)8-3)14-18-9-10-19(13-16(18)4)23-12-11-22(29-23)17(5)21(15-25)24(26)28/h6,9-14H,4,7-8H2,1-3,5H3,(H2,26,28)/b18-14-,20-6?,21-17+
InChIKeyPTJRJBVFBVWIMQ-WHZIIHIOSA-N
MW405.57 g/mol
LogP3.63
Rot. Bonds7

About (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide

(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide (PubChem CID 145041417) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide
PubChem CID145041417
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(N)=O)s2)cc/c1=C/C(=CC)N(CC)CC
InChIInChI=1S/C24H27N3OS/c1-6-20(27(7-2)8-3)14-18-9-10-19(13-16(18)4)23-12-11-22(29-23)17(5)21(15-25)24(26)28/h6,9-14H,4,7-8H2,1-3,5H3,(H2,26,28)/b18-14-,20-6?,21-17+
InChIKeyPTJRJBVFBVWIMQ-WHZIIHIOSA-N
XLogP3.63
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide 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 (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide (CID 145041417) is (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide is C=c1cc(-c2ccc(/C(C)=C(\C#N)C(N)=O)s2)cc/c1=C/C(=CC)N(CC)CC.
What is the InChIKey of (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide?
The InChIKey is PTJRJBVFBVWIMQ-WHZIIHIOSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-6-20(27(7-2)8-3)14-18-9-10-19(13-16(18)4)23-12-11-22(29-23)17(5)21(15-25)24(26)28/h6,9-14H,4,7-8H2,1-3,5H3,(H2,26,28)/b18-14-,20-6?,21-17+.
What are the key properties of (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide?
(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide has a molecular weight of 405.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]thiophen-2-yl]but-2-enamide is sourced from PubChem (CID 145041417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).