3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid

C25H20N2O3S — CID 21145408

IUPAC3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1
InChIInChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)
InChIKeyVMTJQZUZINLEKC-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.42
Rot. Bonds7

About 3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid

3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 21145408) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid
PubChem CID21145408
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1
InChIInChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)
InChIKeyVMTJQZUZINLEKC-UHFFFAOYSA-N
XLogP5.42
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid (CID 21145408) is 3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is VMTJQZUZINLEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29).
What are the key properties of 3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid?
3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 428.51 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 21145408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).