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

C40H27Cl2N11O4S2 — CID 90086453

IUPAC2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid
SMILESCCC(=O)Nc1cccc(-c2c(/N=N/c3ccccc3C#N)sc(/N=N/c3c(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)c(S(=O)(=O)O)c4)c(C#N)c3C)c2C#N)c1
InChIInChI=1S/C40H27Cl2N11O4S2/c1-3-34(54)46-27-9-6-8-23(17-27)35-30(21-45)39(58-40(35)53-50-32-10-5-4-7-24(32)19-43)52-51-36-22(2)29(20-44)37(49-38(36)47-26-13-11-25(41)12-14-26)48-28-15-16-31(42)33(18-28)59(55,56)57/h4-18H,3H2,1-2H3,(H,46,54)(H2,47,48,49)(H,55,56,57)/b52-51+,53-50+
InChIKeyQDICIMGFSMTHQA-GJSDQHKISA-N
MW860.77 g/mol
LogP11.95
Rot. Bonds12

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

2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid (PubChem CID 90086453) has the molecular formula C40H27Cl2N11O4S2 and a molecular weight of 860.77 g/mol. Its IUPAC name is 2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid
PubChem CID90086453
Molecular FormulaC40H27Cl2N11O4S2
Molecular Weight860.77 g/mol
Exact Mass859.11
IUPAC Name2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid
SMILESCCC(=O)Nc1cccc(-c2c(/N=N/c3ccccc3C#N)sc(/N=N/c3c(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)c(S(=O)(=O)O)c4)c(C#N)c3C)c2C#N)c1
InChIInChI=1S/C40H27Cl2N11O4S2/c1-3-34(54)46-27-9-6-8-23(17-27)35-30(21-45)39(58-40(35)53-50-32-10-5-4-7-24(32)19-43)52-51-36-22(2)29(20-44)37(49-38(36)47-26-13-11-25(41)12-14-26)48-28-15-16-31(42)33(18-28)59(55,56)57/h4-18H,3H2,1-2H3,(H,46,54)(H2,47,48,49)(H,55,56,57)/b52-51+,53-50+
InChIKeyQDICIMGFSMTHQA-GJSDQHKISA-N
XLogP11.95
TPSA241.23 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.77
LogP ≤ 511.95
H-Bond Donors ≤ 54
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-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid?
The IUPAC name of 2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid (CID 90086453) is 2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid?
The canonical SMILES for 2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid is CCC(=O)Nc1cccc(-c2c(/N=N/c3ccccc3C#N)sc(/N=N/c3c(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)c(S(=O)(=O)O)c4)c(C#N)c3C)c2C#N)c1.
What is the InChIKey of 2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid?
The InChIKey is QDICIMGFSMTHQA-GJSDQHKISA-N. The full InChI is InChI=1S/C40H27Cl2N11O4S2/c1-3-34(54)46-27-9-6-8-23(17-27)35-30(21-45)39(58-40(35)53-50-32-10-5-4-7-24(32)19-43)52-51-36-22(2)29(20-44)37(49-38(36)47-26-13-11-25(41)12-14-26)48-28-15-16-31(42)33(18-28)59(55,56)57/h4-18H,3H2,1-2H3,(H,46,54)(H2,47,48,49)(H,55,56,57)/b52-51+,53-50+.
What are the key properties of 2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid?
2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid has a molecular weight of 860.77 g/mol, XLogP of 11.95, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[6-(4-chloroanilino)-3-cyano-5-[[3-cyano-5-[(2-cyanophenyl)diazenyl]-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid is sourced from PubChem (CID 90086453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).