(2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid

C28H25N3O3S — CID 59775023

About (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid

(2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid (PubChem CID 59775023) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid
• PubChem CID: 59775023
• Molecular Formula: C28H25N3O3S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.16
• IUPAC Name: (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid
• SMILES: C/C(N)=N\c1ccc([C@H](NC(=O)c2ccc(C(c3ccccc3)c3ccccc3)s2)C(=O)O)cc1
• InChI: InChI=1S/C28H25N3O3S/c1-18(29)30-22-14-12-21(13-15-22)26(28(33)34)31-27(32)24-17-16-23(35-24)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-17,25-26H,1H3,(H2,29,30)(H,31,32)(H,33,34)/t26-/m0/s1
• InChIKey: RGSYWDTWQAYUQW-SANMLTNESA-N
• XLogP: 5.49
• TPSA: 104.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid?

The IUPAC name of (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid (CID 59775023) is (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid.

What is the SMILES notation for (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid?

The canonical SMILES for (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid is C/C(N)=N\c1ccc([C@H](NC(=O)c2ccc(C(c3ccccc3)c3ccccc3)s2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid?

The InChIKey is RGSYWDTWQAYUQW-SANMLTNESA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-18(29)30-22-14-12-21(13-15-22)26(28(33)34)31-27(32)24-17-16-23(35-24)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-17,25-26H,1H3,(H2,29,30)(H,31,32)(H,33,34)/t26-/m0/s1.

What are the key properties of (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid?

(2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid has a molecular weight of 483.59 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(1-aminoethylideneamino)phenyl]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 59775023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).