3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile

C26H25NOS — CID 145460437

IUPAC3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile
SMILESC=C(C)CC(C)C(=O)[C@](C)(c1ccccc1)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C26H25NOS/c1-18(2)13-19(3)25(28)26(4,23-11-6-5-7-12-23)24-15-22(17-29-24)21-10-8-9-20(14-21)16-27/h5-12,14-15,17,19H,1,13H2,2-4H3/t19?,26-/m1/s1
InChIKeyZHKWXOFGVXGMIY-COTLDPOVSA-N
MW399.56 g/mol
LogP6.76
Rot. Bonds7

About 3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile

3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile (PubChem CID 145460437) has the molecular formula C26H25NOS and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile
PubChem CID145460437
Molecular FormulaC26H25NOS
Molecular Weight399.56 g/mol
Exact Mass399.17
IUPAC Name3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile
SMILESC=C(C)CC(C)C(=O)[C@](C)(c1ccccc1)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C26H25NOS/c1-18(2)13-19(3)25(28)26(4,23-11-6-5-7-12-23)24-15-22(17-29-24)21-10-8-9-20(14-21)16-27/h5-12,14-15,17,19H,1,13H2,2-4H3/t19?,26-/m1/s1
InChIKeyZHKWXOFGVXGMIY-COTLDPOVSA-N
XLogP6.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile 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

3-[5-[(2S)-2-amino-1-(5-oxo-1,2-dihydropyrazol-3-yl)propan-2-yl]thiophen-3-yl]benzonitrile
CID 67314958
3-cyano-N-(2,2-diphenylpropyl)benzamide
CID 16567575
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
[2-[4-(3-cyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]azanium
CID 163591929
3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130942039
3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297
2-(3-cyanophenoxy)-N-(2-hydroxy-2-phenylpropyl)propanamide
CID 111334999
3-(3-methylpenta-1,4-dien-3-yl)benzonitrile
CID 169282312
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
CID 58392913
3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
CID 139798609
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile (CID 145460437) is 3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile is C=C(C)CC(C)C(=O)[C@](C)(c1ccccc1)c1cc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile?
The InChIKey is ZHKWXOFGVXGMIY-COTLDPOVSA-N. The full InChI is InChI=1S/C26H25NOS/c1-18(2)13-19(3)25(28)26(4,23-11-6-5-7-12-23)24-15-22(17-29-24)21-10-8-9-20(14-21)16-27/h5-12,14-15,17,19H,1,13H2,2-4H3/t19?,26-/m1/s1.
What are the key properties of 3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile?
3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile has a molecular weight of 399.56 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 145460437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).