2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol

C21H21NOS — CID 24864412

IUPAC2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol
SMILESC=C[C@H](c1cccs1)[C@H](NCc1ccccc1O)c1ccccc1
InChIInChI=1S/C21H21NOS/c1-2-18(20-13-8-14-24-20)21(16-9-4-3-5-10-16)22-15-17-11-6-7-12-19(17)23/h2-14,18,21-23H,1,15H2/t18-,21-/m1/s1
InChIKeyHFYGGGPJYFSECS-WIYYLYMNSA-N
MW335.47 g/mol
LogP5.25
Rot. Bonds7

About 2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol

2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol (PubChem CID 24864412) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol
PubChem CID24864412
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC Name2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol
SMILESC=C[C@H](c1cccs1)[C@H](NCc1ccccc1O)c1ccccc1
InChIInChI=1S/C21H21NOS/c1-2-18(20-13-8-14-24-20)21(16-9-4-3-5-10-16)22-15-17-11-6-7-12-19(17)23/h2-14,18,21-23H,1,15H2/t18-,21-/m1/s1
InChIKeyHFYGGGPJYFSECS-WIYYLYMNSA-N
XLogP5.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol?
The IUPAC name of 2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol (CID 24864412) is 2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol?
The canonical SMILES for 2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol is C=C[C@H](c1cccs1)[C@H](NCc1ccccc1O)c1ccccc1.
What is the InChIKey of 2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol?
The InChIKey is HFYGGGPJYFSECS-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H21NOS/c1-2-18(20-13-8-14-24-20)21(16-9-4-3-5-10-16)22-15-17-11-6-7-12-19(17)23/h2-14,18,21-23H,1,15H2/t18-,21-/m1/s1.
What are the key properties of 2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol?
2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol has a molecular weight of 335.47 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S,2S)-1-phenyl-2-thiophen-2-ylbut-3-enyl]amino]methyl]phenol is sourced from PubChem (CID 24864412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).