2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid

C22H21NO2S — CID 59098223

IUPAC2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid
SMILESCN(C/C=C(\c1ccccc1)c1ccc(-c2ccsc2)cc1)CC(=O)O
InChIInChI=1S/C22H21NO2S/c1-23(15-22(24)25)13-11-21(18-5-3-2-4-6-18)19-9-7-17(8-10-19)20-12-14-26-16-20/h2-12,14,16H,13,15H2,1H3,(H,24,25)/b21-11+
InChIKeyLHJPMSNOCIHVSK-SRZZPIQSSA-N
MW363.48 g/mol
LogP4.86
Rot. Bonds7

About 2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid

2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid (PubChem CID 59098223) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid
PubChem CID59098223
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid
SMILESCN(C/C=C(\c1ccccc1)c1ccc(-c2ccsc2)cc1)CC(=O)O
InChIInChI=1S/C22H21NO2S/c1-23(15-22(24)25)13-11-21(18-5-3-2-4-6-18)19-9-7-17(8-10-19)20-12-14-26-16-20/h2-12,14,16H,13,15H2,1H3,(H,24,25)/b21-11+
InChIKeyLHJPMSNOCIHVSK-SRZZPIQSSA-N
XLogP4.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid (CID 59098223) is 2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid is CN(C/C=C(\c1ccccc1)c1ccc(-c2ccsc2)cc1)CC(=O)O.
What is the InChIKey of 2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
The InChIKey is LHJPMSNOCIHVSK-SRZZPIQSSA-N. The full InChI is InChI=1S/C22H21NO2S/c1-23(15-22(24)25)13-11-21(18-5-3-2-4-6-18)19-9-7-17(8-10-19)20-12-14-26-16-20/h2-12,14,16H,13,15H2,1H3,(H,24,25)/b21-11+.
What are the key properties of 2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid?
2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid has a molecular weight of 363.48 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-3-phenyl-3-(4-thiophen-3-ylphenyl)prop-2-enyl]amino]acetic acid is sourced from PubChem (CID 59098223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).