2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid

C28H23F3N2O5S — CID 86622240

IUPAC2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESNc1cccc(C(NC(=O)c2ccc(C(c3ccccc3)c3ccccc3)s2)C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N2O3S.C2HF3O2/c27-20-13-7-12-19(16-20)24(26(30)31)28-25(29)22-15-14-21(32-22)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18;3-2(4,5)1(6)7/h1-16,23-24H,27H2,(H,28,29)(H,30,31);(H,6,7)
InChIKeyJXGGFYGPWVPFHP-UHFFFAOYSA-N
MW556.56 g/mol
LogP5.70
Rot. Bonds7

About 2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid

2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 86622240) has the molecular formula C28H23F3N2O5S and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID86622240
Molecular FormulaC28H23F3N2O5S
Molecular Weight556.56 g/mol
Exact Mass556.13
IUPAC Name2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESNc1cccc(C(NC(=O)c2ccc(C(c3ccccc3)c3ccccc3)s2)C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N2O3S.C2HF3O2/c27-20-13-7-12-19(16-20)24(26(30)31)28-25(29)22-15-14-21(32-22)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18;3-2(4,5)1(6)7/h1-16,23-24H,27H2,(H,28,29)(H,30,31);(H,6,7)
InChIKeyJXGGFYGPWVPFHP-UHFFFAOYSA-N
XLogP5.70
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid (CID 86622240) is 2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid is Nc1cccc(C(NC(=O)c2ccc(C(c3ccccc3)c3ccccc3)s2)C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JXGGFYGPWVPFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S.C2HF3O2/c27-20-13-7-12-19(16-20)24(26(30)31)28-25(29)22-15-14-21(32-22)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18;3-2(4,5)1(6)7/h1-16,23-24H,27H2,(H,28,29)(H,30,31);(H,6,7).
What are the key properties of 2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid?
2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 556.56 g/mol, XLogP of 5.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86622240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).