4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid

C62H57N15O10S5 — CID 118489940

IUPAC4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid
SMILES[C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2ccccc2)sc1/N=N\c1ccc(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2sc(/C=C(/C(C)=O)C(=O)Nc3ccccc3)c(S(=O)(=O)O)c2C#N)nc(SCc2cccc(S(=O)(=O)O)c2)n1
InChIInChI=1S/C62H57N15O10S5/c1-8-76(9-2)42-25-27-49(72-74-58-48(35-63)55(92(85,86)87)54(90-58)34-47(38(6)79)57(81)66-41-22-16-13-17-23-41)51(30-42)67-60-69-61(71-62(70-60)88-36-39-19-18-24-45(29-39)91(82,83)84)68-52-31-43(77(10-3)11-4)26-28-50(52)73-75-59-53(64-7)33-44(89-59)32-46(37(5)78)56(80)65-40-20-14-12-15-21-40/h12-34H,8-11,36H2,1-6H3,(H,65,80)(H,66,81)(H,82,83,84)(H,85,86,87)(H2,67,68,69,70,71)/b46-32+,47-34-,74-72-,75-73-
InChIKeyZZGJSIKRGMXAIQ-HEKRPBPZSA-N
MW1332.57 g/mol
LogP14.44
Rot. Bonds27

About 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid

4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid (PubChem CID 118489940) has the molecular formula C62H57N15O10S5 and a molecular weight of 1332.57 g/mol. Its IUPAC name is 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid.

Molecular Properties

Compound Name4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid
PubChem CID118489940
Molecular FormulaC62H57N15O10S5
Molecular Weight1332.57 g/mol
Exact Mass1331.30
IUPAC Name4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid
SMILES[C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2ccccc2)sc1/N=N\c1ccc(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2sc(/C=C(/C(C)=O)C(=O)Nc3ccccc3)c(S(=O)(=O)O)c2C#N)nc(SCc2cccc(S(=O)(=O)O)c2)n1
InChIInChI=1S/C62H57N15O10S5/c1-8-76(9-2)42-25-27-49(72-74-58-48(35-63)55(92(85,86)87)54(90-58)34-47(38(6)79)57(81)66-41-22-16-13-17-23-41)51(30-42)67-60-69-61(71-62(70-60)88-36-39-19-18-24-45(29-39)91(82,83)84)68-52-31-43(77(10-3)11-4)26-28-50(52)73-75-59-53(64-7)33-44(89-59)32-46(37(5)78)56(80)65-40-20-14-12-15-21-40/h12-34H,8-11,36H2,1-6H3,(H,65,80)(H,66,81)(H,82,83,84)(H,85,86,87)(H2,67,68,69,70,71)/b46-32+,47-34-,74-72-,75-73-
InChIKeyZZGJSIKRGMXAIQ-HEKRPBPZSA-N
XLogP14.44
TPSA347.88 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001332.57
LogP ≤ 514.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid?
The IUPAC name of 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid (CID 118489940) is 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid.
What is the SMILES notation for 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid?
The canonical SMILES for 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid is [C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2ccccc2)sc1/N=N\c1ccc(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2sc(/C=C(/C(C)=O)C(=O)Nc3ccccc3)c(S(=O)(=O)O)c2C#N)nc(SCc2cccc(S(=O)(=O)O)c2)n1.
What is the InChIKey of 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid?
The InChIKey is ZZGJSIKRGMXAIQ-HEKRPBPZSA-N. The full InChI is InChI=1S/C62H57N15O10S5/c1-8-76(9-2)42-25-27-49(72-74-58-48(35-63)55(92(85,86)87)54(90-58)34-47(38(6)79)57(81)66-41-22-16-13-17-23-41)51(30-42)67-60-69-61(71-62(70-60)88-36-39-19-18-24-45(29-39)91(82,83)84)68-52-31-43(77(10-3)11-4)26-28-50(52)73-75-59-53(64-7)33-44(89-59)32-46(37(5)78)56(80)65-40-20-14-12-15-21-40/h12-34H,8-11,36H2,1-6H3,(H,65,80)(H,66,81)(H,82,83,84)(H,85,86,87)(H2,67,68,69,70,71)/b46-32+,47-34-,74-72-,75-73-.
What are the key properties of 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid?
4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid has a molecular weight of 1332.57 g/mol, XLogP of 14.44, 27 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid is sourced from PubChem (CID 118489940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).