4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid

C21H15Cl2N5O6S2 — CID 136501454

About 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid

4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid (PubChem CID 136501454) has the molecular formula C21H15Cl2N5O6S2 and a molecular weight of 568.42 g/mol. Its IUPAC name is 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 136501454
• Molecular Formula: C21H15Cl2N5O6S2
• Molecular Weight: 568.42 g/mol
• Exact Mass: 566.98
• IUPAC Name: 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid
• SMILES: N#Cc1c(N)sc(/N=N/c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c1-c1cccc(NC(=O)CCC(=O)O)c1
• InChI: InChI=1S/C21H15Cl2N5O6S2/c22-13-8-16(36(32,33)34)14(23)7-15(13)27-28-21-19(12(9-24)20(25)35-21)10-2-1-3-11(6-10)26-17(29)4-5-18(30)31/h1-3,6-8H,4-5,25H2,(H,26,29)(H,30,31)(H,32,33,34)/b28-27+
• InChIKey: VYLJZWCVGJDCOK-BYYHNAKLSA-N
• XLogP: 5.64
• TPSA: 195.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.42
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid (CID 136501454) is 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid is N#Cc1c(N)sc(/N=N/c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c1-c1cccc(NC(=O)CCC(=O)O)c1.

What is the InChIKey of 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid?

The InChIKey is VYLJZWCVGJDCOK-BYYHNAKLSA-N. The full InChI is InChI=1S/C21H15Cl2N5O6S2/c22-13-8-16(36(32,33)34)14(23)7-15(13)27-28-21-19(12(9-24)20(25)35-21)10-2-1-3-11(6-10)26-17(29)4-5-18(30)31/h1-3,6-8H,4-5,25H2,(H,26,29)(H,30,31)(H,32,33,34)/b28-27+.

What are the key properties of 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid?

4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid has a molecular weight of 568.42 g/mol, XLogP of 5.64, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-amino-4-cyano-2-[(2,5-dichloro-4-sulfophenyl)diazenyl]thiophen-3-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 136501454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).