[2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid

C50H40N10O14S4 — CID 159895854

About [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid

[2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid (PubChem CID 159895854) has the molecular formula C50H40N10O14S4 and a molecular weight of 1133.19 g/mol. Its IUPAC name is [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid.

Molecular Properties

• Compound Name: [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid
• PubChem CID: 159895854
• Molecular Formula: C50H40N10O14S4
• Molecular Weight: 1133.19 g/mol
• Exact Mass: 1132.16
• IUPAC Name: [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid
• SMILES: COS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)OC)cc3)c(/N=N/c3sc(/N=N/c4cc(COC=O)cc(COC=O)c4)c(-c4ccc(NC(=O)c5ccccc5CS(=O)(=O)O)cc4)c3C#N)c(C)c2C#N)cc1
• InChI: InChI=1S/C50H40N10O14S4/c1-30-42(23-51)46(53-35-12-16-39(17-13-35)77(67,68)71-2)56-47(54-36-14-18-40(19-15-36)78(69,70)72-3)45(30)58-59-49-43(24-52)44(50(75-49)60-57-38-21-31(25-73-28-61)20-32(22-38)26-74-29-62)33-8-10-37(11-9-33)55-48(63)41-7-5-4-6-34(41)27-76(64,65)66/h4-22,28-29H,25-27H2,1-3H3,(H,55,63)(H2,53,54,56)(H,64,65,66)/b59-58+,60-57+
• InChIKey: MPWGGJZAQRHPDR-NYGLCDGCSA-N
• XLogP: 9.84
• TPSA: 356.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.19
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid?

The IUPAC name of [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid (CID 159895854) is [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid.

What is the SMILES notation for [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid?

The canonical SMILES for [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid is COS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)OC)cc3)c(/N=N/c3sc(/N=N/c4cc(COC=O)cc(COC=O)c4)c(-c4ccc(NC(=O)c5ccccc5CS(=O)(=O)O)cc4)c3C#N)c(C)c2C#N)cc1.

What is the InChIKey of [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid?

The InChIKey is MPWGGJZAQRHPDR-NYGLCDGCSA-N. The full InChI is InChI=1S/C50H40N10O14S4/c1-30-42(23-51)46(53-35-12-16-39(17-13-35)77(67,68)71-2)56-47(54-36-14-18-40(19-15-36)78(69,70)72-3)45(30)58-59-49-43(24-52)44(50(75-49)60-57-38-21-31(25-73-28-61)20-32(22-38)26-74-29-62)33-8-10-37(11-9-33)55-48(63)41-7-5-4-6-34(41)27-76(64,65)66/h4-22,28-29H,25-27H2,1-3H3,(H,55,63)(H2,53,54,56)(H,64,65,66)/b59-58+,60-57+.

What are the key properties of [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid?

[2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid has a molecular weight of 1133.19 g/mol, XLogP of 9.84, 23 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-[[3,5-bis(formyloxymethyl)phenyl]diazenyl]-4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]thiophen-3-yl]phenyl]carbamoyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 159895854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).