3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

C24H19N5O7S3 — CID 136501390

About 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 136501390) has the molecular formula C24H19N5O7S3 and a molecular weight of 585.65 g/mol. Its IUPAC name is 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 136501390
• Molecular Formula: C24H19N5O7S3
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.04
• IUPAC Name: 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: CCC(=O)Nc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(N)c2C#N)cc1
• InChI: InChI=1S/C24H19N5O7S3/c1-2-21(30)27-14-8-6-13(7-9-14)22-18(12-25)23(26)37-24(22)29-28-15-10-17-16(20(11-15)39(34,35)36)4-3-5-19(17)38(31,32)33/h3-11H,2,26H2,1H3,(H,27,30)(H,31,32,33)(H,34,35,36)/b29-28+
• InChIKey: RFHOTQHUGKSFNZ-ZQHSETAFSA-N
• XLogP: 5.28
• TPSA: 212.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 136501390) is 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is CCC(=O)Nc1ccc(-c2c(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)sc(N)c2C#N)cc1.

What is the InChIKey of 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is RFHOTQHUGKSFNZ-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H19N5O7S3/c1-2-21(30)27-14-8-6-13(7-9-14)22-18(12-25)23(26)37-24(22)29-28-15-10-17-16(20(11-15)39(34,35)36)4-3-5-19(17)38(31,32)33/h3-11H,2,26H2,1H3,(H,27,30)(H,31,32,33)(H,34,35,36)/b29-28+.

What are the key properties of 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 585.65 g/mol, XLogP of 5.28, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-amino-4-cyano-3-[4-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 136501390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).