2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid

C26H21NO3S — CID 54580192

IUPAC2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C26H21NO3S/c28-25(29)14-18-6-8-19(9-7-18)16-27-26(30)24-15-23(17-31-24)22-12-10-21(11-13-22)20-4-2-1-3-5-20/h1-13,15,17H,14,16H2,(H,27,30)(H,28,29)
InChIKeyLLODSKDIHVGRJD-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.64
Rot. Bonds7

About 2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid

2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid (PubChem CID 54580192) has the molecular formula C26H21NO3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid
PubChem CID54580192
Molecular FormulaC26H21NO3S
Molecular Weight427.53 g/mol
Exact Mass427.12
IUPAC Name2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C26H21NO3S/c28-25(29)14-18-6-8-19(9-7-18)16-27-26(30)24-15-23(17-31-24)22-12-10-21(11-13-22)20-4-2-1-3-5-20/h1-13,15,17H,14,16H2,(H,27,30)(H,28,29)
InChIKeyLLODSKDIHVGRJD-UHFFFAOYSA-N
XLogP5.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid (CID 54580192) is 2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)cs2)cc1.
What is the InChIKey of 2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid?
The InChIKey is LLODSKDIHVGRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3S/c28-25(29)14-18-6-8-19(9-7-18)16-27-26(30)24-15-23(17-31-24)22-12-10-21(11-13-22)20-4-2-1-3-5-20/h1-13,15,17H,14,16H2,(H,27,30)(H,28,29).
What are the key properties of 2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid?
2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid has a molecular weight of 427.53 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-(4-phenylphenyl)thiophene-2-carbonyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 54580192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).