2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid

C28H26N2O7S — CID 11981649

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 11981649) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid
• PubChem CID: 11981649
• Molecular Formula: C28H26N2O7S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.15
• IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid
• SMILES: CCCNC(=O)CCSCC(=O)Nc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
• InChI: InChI=1S/C28H26N2O7S/c1-2-10-29-25(33)9-11-38-15-26(34)30-16-3-6-19(28(35)36)22(12-16)27-20-7-4-17(31)13-23(20)37-24-14-18(32)5-8-21(24)27/h3-8,12-14,31H,2,9-11,15H2,1H3,(H,29,33)(H,30,34)(H,35,36)
• InChIKey: DJTLNHBGCBFQMU-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid?

The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid (CID 11981649) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid.

What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid?

The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid is CCCNC(=O)CCSCC(=O)Nc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.

What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid?

The InChIKey is DJTLNHBGCBFQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-2-10-29-25(33)9-11-38-15-26(34)30-16-3-6-19(28(35)36)22(12-16)27-20-7-4-17(31)13-23(20)37-24-14-18(32)5-8-21(24)27/h3-8,12-14,31H,2,9-11,15H2,1H3,(H,29,33)(H,30,34)(H,35,36).

What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid?

2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 534.59 g/mol, XLogP of 4.56, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 11981649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).