2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid

C24H21NO2S — CID 85045559

IUPAC2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid
SMILESCN(CC=C(C#Cc1ccc(-c2ccsc2)cc1)c1ccccc1)CC(=O)O
InChIInChI=1S/C24H21NO2S/c1-25(17-24(26)27)15-13-22(20-5-3-2-4-6-20)12-9-19-7-10-21(11-8-19)23-14-16-28-18-23/h2-8,10-11,13-14,16,18H,15,17H2,1H3,(H,26,27)
InChIKeyWOFXCXLLLFRLCB-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.87
Rot. Bonds6

About 2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid

2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid (PubChem CID 85045559) has the molecular formula C24H21NO2S and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid
PubChem CID85045559
Molecular FormulaC24H21NO2S
Molecular Weight387.50 g/mol
Exact Mass387.13
IUPAC Name2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid
SMILESCN(CC=C(C#Cc1ccc(-c2ccsc2)cc1)c1ccccc1)CC(=O)O
InChIInChI=1S/C24H21NO2S/c1-25(17-24(26)27)15-13-22(20-5-3-2-4-6-20)12-9-19-7-10-21(11-8-19)23-14-16-28-18-23/h2-8,10-11,13-14,16,18H,15,17H2,1H3,(H,26,27)
InChIKeyWOFXCXLLLFRLCB-UHFFFAOYSA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid (CID 85045559) is 2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid is CN(CC=C(C#Cc1ccc(-c2ccsc2)cc1)c1ccccc1)CC(=O)O.
What is the InChIKey of 2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid?
The InChIKey is WOFXCXLLLFRLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2S/c1-25(17-24(26)27)15-13-22(20-5-3-2-4-6-20)12-9-19-7-10-21(11-8-19)23-14-16-28-18-23/h2-8,10-11,13-14,16,18H,15,17H2,1H3,(H,26,27).
What are the key properties of 2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid?
2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid has a molecular weight of 387.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-phenyl-5-(4-thiophen-3-ylphenyl)pent-2-en-4-ynyl]amino]acetic acid is sourced from PubChem (CID 85045559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).