2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid

C44H28Cl2N10O6S2 — CID 90086433

IUPAC2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid
SMILESCc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)cc2)c1/N=N/c1sc(/N=N/c2ccccc2)c(-c2cccc(NC(=O)c3ccccc3C(=O)O)c2)c1C#N
InChIInChI=1S/C44H28Cl2N10O6S2/c1-24-33(22-47)39(50-30-18-19-35(46)36(21-30)64(60,61)62)52-40(49-27-16-14-26(45)15-17-27)38(24)54-55-42-34(23-48)37(43(63-42)56-53-28-9-3-2-4-10-28)25-8-7-11-29(20-25)51-41(57)31-12-5-6-13-32(31)44(58)59/h2-21H,1H3,(H,51,57)(H,58,59)(H2,49,50,52)(H,60,61,62)/b55-54+,56-53+
InChIKeyCVDJTZNFMAXGCL-JVWXETQOSA-N
MW927.81 g/mol
LogP12.68
Rot. Bonds13

About 2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid

2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 90086433) has the molecular formula C44H28Cl2N10O6S2 and a molecular weight of 927.81 g/mol. Its IUPAC name is 2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid
PubChem CID90086433
Molecular FormulaC44H28Cl2N10O6S2
Molecular Weight927.81 g/mol
Exact Mass926.10
IUPAC Name2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid
SMILESCc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)cc2)c1/N=N/c1sc(/N=N/c2ccccc2)c(-c2cccc(NC(=O)c3ccccc3C(=O)O)c2)c1C#N
InChIInChI=1S/C44H28Cl2N10O6S2/c1-24-33(22-47)39(50-30-18-19-35(46)36(21-30)64(60,61)62)52-40(49-27-16-14-26(45)15-17-27)38(24)54-55-42-34(23-48)37(43(63-42)56-53-28-9-3-2-4-10-28)25-8-7-11-29(20-25)51-41(57)31-12-5-6-13-32(31)44(58)59/h2-21H,1H3,(H,51,57)(H,58,59)(H2,49,50,52)(H,60,61,62)/b55-54+,56-53+
InChIKeyCVDJTZNFMAXGCL-JVWXETQOSA-N
XLogP12.68
TPSA254.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.81
LogP ≤ 512.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid (CID 90086433) is 2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid is Cc1c(C#N)c(Nc2ccc(Cl)c(S(=O)(=O)O)c2)nc(Nc2ccc(Cl)cc2)c1/N=N/c1sc(/N=N/c2ccccc2)c(-c2cccc(NC(=O)c3ccccc3C(=O)O)c2)c1C#N.
What is the InChIKey of 2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid?
The InChIKey is CVDJTZNFMAXGCL-JVWXETQOSA-N. The full InChI is InChI=1S/C44H28Cl2N10O6S2/c1-24-33(22-47)39(50-30-18-19-35(46)36(21-30)64(60,61)62)52-40(49-27-16-14-26(45)15-17-27)38(24)54-55-42-34(23-48)37(43(63-42)56-53-28-9-3-2-4-10-28)25-8-7-11-29(20-25)51-41(57)31-12-5-6-13-32(31)44(58)59/h2-21H,1H3,(H,51,57)(H,58,59)(H2,49,50,52)(H,60,61,62)/b55-54+,56-53+.
What are the key properties of 2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid?
2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 927.81 g/mol, XLogP of 12.68, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 90086433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).