2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C28H25N3O4S2 — CID 86295950

About 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 86295950) has the molecular formula C28H25N3O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
• PubChem CID: 86295950
• Molecular Formula: C28H25N3O4S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.13
• IUPAC Name: 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
• SMILES: CC#Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccsc3)cc2)c1
• InChI: InChI=1S/C28H25N3O4S2/c1-2-5-21-6-3-7-24(16-21)23-12-10-22(11-13-23)18-31(37(34,35)26-14-15-36-20-26)19-25-8-4-9-27(30-25)29-17-28(32)33/h3-4,6-16,20H,17-19H2,1H3,(H,29,30)(H,32,33)
• InChIKey: PPAJKIFIVGNCLU-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

The IUPAC name of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 86295950) is 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is CC#Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccsc3)cc2)c1.

What is the InChIKey of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

The InChIKey is PPAJKIFIVGNCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S2/c1-2-5-21-6-3-7-24(16-21)23-12-10-22(11-13-23)18-31(37(34,35)26-14-15-36-20-26)19-25-8-4-9-27(30-25)29-17-28(32)33/h3-4,6-16,20H,17-19H2,1H3,(H,29,30)(H,32,33).

What are the key properties of 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?

2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 531.66 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-thiophen-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 86295950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).