(1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride

C23H26ClNOS — CID 110177919

IUPAC(1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride
SMILESC/C(C[NH2+]C(C)C(O)c1ccccc1)=C(/c1ccccc1)c1ccsc1.[Cl-]
InChIInChI=1S/C23H25NOS.ClH/c1-17(15-24-18(2)23(25)20-11-7-4-8-12-20)22(21-13-14-26-16-21)19-9-5-3-6-10-19;/h3-14,16,18,23-25H,15H2,1-2H3;1H/b22-17+;
InChIKeyYKVYDZTUAAHXSU-GDHRODDYSA-N
MW399.99 g/mol
LogP1.26
Rot. Bonds7

About (1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride

(1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride (PubChem CID 110177919) has the molecular formula C23H26ClNOS and a molecular weight of 399.99 g/mol. Its IUPAC name is (1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride.

Molecular Properties

Compound Name(1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride
PubChem CID110177919
Molecular FormulaC23H26ClNOS
Molecular Weight399.99 g/mol
Exact Mass399.14
IUPAC Name(1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride
SMILESC/C(C[NH2+]C(C)C(O)c1ccccc1)=C(/c1ccccc1)c1ccsc1.[Cl-]
InChIInChI=1S/C23H25NOS.ClH/c1-17(15-24-18(2)23(25)20-11-7-4-8-12-20)22(21-13-14-26-16-21)19-9-5-3-6-10-19;/h3-14,16,18,23-25H,15H2,1-2H3;1H/b22-17+;
InChIKeyYKVYDZTUAAHXSU-GDHRODDYSA-N
XLogP1.26
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.99
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride 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 (1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride?
The IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride (CID 110177919) is (1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride.
What is the SMILES notation for (1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride?
The canonical SMILES for (1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride is C/C(C[NH2+]C(C)C(O)c1ccccc1)=C(/c1ccccc1)c1ccsc1.[Cl-].
What is the InChIKey of (1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride?
The InChIKey is YKVYDZTUAAHXSU-GDHRODDYSA-N. The full InChI is InChI=1S/C23H25NOS.ClH/c1-17(15-24-18(2)23(25)20-11-7-4-8-12-20)22(21-13-14-26-16-21)19-9-5-3-6-10-19;/h3-14,16,18,23-25H,15H2,1-2H3;1H/b22-17+;.
What are the key properties of (1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride?
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride has a molecular weight of 399.99 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phenylpropan-2-yl)-[(E)-2-methyl-3-phenyl-3-thiophen-3-ylprop-2-enyl]azanium chloride is sourced from PubChem (CID 110177919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).