2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid

C24H25N3O2S — CID 143603888

IUPAC2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid
SMILESCC1C(/C=C/c2ccc(-c3ccccc3C#N)cn2)CC(=O)C(CC(=O)S)C1(C)N
InChIInChI=1S/C24H25N3O2S/c1-15-16(11-22(28)21(12-23(29)30)24(15,2)26)7-9-19-10-8-18(14-27-19)20-6-4-3-5-17(20)13-25/h3-10,14-16,21H,11-12,26H2,1-2H3,(H,29,30)/b9-7+
InChIKeyYVLCEDZGJLWADE-VQHVLOKHSA-N
MW419.55 g/mol
LogP4.04
Rot. Bonds5

About 2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid

2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid (PubChem CID 143603888) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid.

Molecular Properties

Compound Name2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid
PubChem CID143603888
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid
SMILESCC1C(/C=C/c2ccc(-c3ccccc3C#N)cn2)CC(=O)C(CC(=O)S)C1(C)N
InChIInChI=1S/C24H25N3O2S/c1-15-16(11-22(28)21(12-23(29)30)24(15,2)26)7-9-19-10-8-18(14-27-19)20-6-4-3-5-17(20)13-25/h3-10,14-16,21H,11-12,26H2,1-2H3,(H,29,30)/b9-7+
InChIKeyYVLCEDZGJLWADE-VQHVLOKHSA-N
XLogP4.04
TPSA96.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid 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

2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
2-[6-[(E)-2-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90947218
2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653912
2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-2H-isoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706650
2-[6-[(E)-2-[(4S,5R,6S)-4,5,6-trimethyl-6,7-dihydro-5H-2,1-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 163482130
2-[6-[(E)-2-[(6R)-6,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 163773943
2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706681
2-[(3R,3aR,4S,5S,7aR)-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-6,6-difluoro-3,5-dimethyl-1,1-dioxo-2,3,3a,4,5,7-hexahydro-1,2-benzothiazol-7a-yl]acetic acid
CID 121284279
2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 25214221
2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 25054383
2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91441594

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid?
The IUPAC name of 2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid (CID 143603888) is 2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid.
What is the SMILES notation for 2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid?
The canonical SMILES for 2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid is CC1C(/C=C/c2ccc(-c3ccccc3C#N)cn2)CC(=O)C(CC(=O)S)C1(C)N.
What is the InChIKey of 2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid?
The InChIKey is YVLCEDZGJLWADE-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-15-16(11-22(28)21(12-23(29)30)24(15,2)26)7-9-19-10-8-18(14-27-19)20-6-4-3-5-17(20)13-25/h3-10,14-16,21H,11-12,26H2,1-2H3,(H,29,30)/b9-7+.
What are the key properties of 2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid?
2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid has a molecular weight of 419.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid is sourced from PubChem (CID 143603888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).