3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid

C39H30N10O4S2 — CID 90086424

IUPAC3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid
SMILESCCC(=O)Nc1cccc(-c2c(/N=N/c3ccccc3)sc(/N=N/c3c(Nc4ccccc4)nc(Nc4cccc(S(=O)(=O)O)c4)c(C#N)c3C)c2C#N)c1
InChIInChI=1S/C39H30N10O4S2/c1-3-33(50)42-28-17-10-12-25(20-28)34-32(23-41)38(54-39(34)49-46-27-15-8-5-9-16-27)48-47-35-24(2)31(22-40)36(45-37(35)43-26-13-6-4-7-14-26)44-29-18-11-19-30(21-29)55(51,52)53/h4-21H,3H2,1-2H3,(H,42,50)(H2,43,44,45)(H,51,52,53)/b48-47+,49-46+
InChIKeyVDZCRDNKFAABGO-YORQSWJQSA-N
MW766.87 g/mol
LogP10.78
Rot. Bonds12

About 3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid

3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid (PubChem CID 90086424) has the molecular formula C39H30N10O4S2 and a molecular weight of 766.87 g/mol. Its IUPAC name is 3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid
PubChem CID90086424
Molecular FormulaC39H30N10O4S2
Molecular Weight766.87 g/mol
Exact Mass766.19
IUPAC Name3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid
SMILESCCC(=O)Nc1cccc(-c2c(/N=N/c3ccccc3)sc(/N=N/c3c(Nc4ccccc4)nc(Nc4cccc(S(=O)(=O)O)c4)c(C#N)c3C)c2C#N)c1
InChIInChI=1S/C39H30N10O4S2/c1-3-33(50)42-28-17-10-12-25(20-28)34-32(23-41)38(54-39(34)49-46-27-15-8-5-9-16-27)48-47-35-24(2)31(22-40)36(45-37(35)43-26-13-6-4-7-14-26)44-29-18-11-19-30(21-29)55(51,52)53/h4-21H,3H2,1-2H3,(H,42,50)(H2,43,44,45)(H,51,52,53)/b48-47+,49-46+
InChIKeyVDZCRDNKFAABGO-YORQSWJQSA-N
XLogP10.78
TPSA217.44 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.87
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid (CID 90086424) is 3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid is CCC(=O)Nc1cccc(-c2c(/N=N/c3ccccc3)sc(/N=N/c3c(Nc4ccccc4)nc(Nc4cccc(S(=O)(=O)O)c4)c(C#N)c3C)c2C#N)c1.
What is the InChIKey of 3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid?
The InChIKey is VDZCRDNKFAABGO-YORQSWJQSA-N. The full InChI is InChI=1S/C39H30N10O4S2/c1-3-33(50)42-28-17-10-12-25(20-28)34-32(23-41)38(54-39(34)49-46-27-15-8-5-9-16-27)48-47-35-24(2)31(22-40)36(45-37(35)43-26-13-6-4-7-14-26)44-29-18-11-19-30(21-29)55(51,52)53/h4-21H,3H2,1-2H3,(H,42,50)(H2,43,44,45)(H,51,52,53)/b48-47+,49-46+.
What are the key properties of 3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid?
3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid has a molecular weight of 766.87 g/mol, XLogP of 10.78, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid is sourced from PubChem (CID 90086424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).