4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid

C57H53F2N15O11S5 — CID 118492698

IUPAC4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid
SMILESCCN(CC)c1ccc(/N=N\c2sc(/C=C(\C(C)=O)C(=O)Nc3cccc(F)c3)c(S(=O)(=O)O)c2C#N)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3sc(/C=C(/C(C)=O)C(=O)Nc4cccc(F)c4)c(S(=O)(=O)O)c3C#N)nc(SCCO)n2)c1
InChIInChI=1S/C57H53F2N15O11S5/c1-7-73(8-2)37-17-19-43(69-71-53-41(29-60)49(89(80,81)82)47(87-53)27-39(31(5)76)51(78)62-35-15-11-13-33(58)23-35)45(25-37)64-55-66-56(68-57(67-55)86-22-21-75)65-46-26-38(74(9-3)10-4)18-20-44(46)70-72-54-42(30-61)50(90(83,84)85)48(88-54)28-40(32(6)77)52(79)63-36-16-12-14-34(59)24-36/h11-20,23-28,75H,7-10,21-22H2,1-6H3,(H,62,78)(H,63,79)(H,80,81,82)(H,83,84,85)(H2,64,65,66,67,68)/b39-27-,40-28+,71-69+,72-70-
InChIKeyLFRANXAOXLFORE-MFNRUPAWSA-N
MW1322.48 g/mol
LogP11.83
Rot. Bonds27

About 4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid

4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid (PubChem CID 118492698) has the molecular formula C57H53F2N15O11S5 and a molecular weight of 1322.48 g/mol. Its IUPAC name is 4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid.

Molecular Properties

Compound Name4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid
PubChem CID118492698
Molecular FormulaC57H53F2N15O11S5
Molecular Weight1322.48 g/mol
Exact Mass1321.26
IUPAC Name4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid
SMILESCCN(CC)c1ccc(/N=N\c2sc(/C=C(\C(C)=O)C(=O)Nc3cccc(F)c3)c(S(=O)(=O)O)c2C#N)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3sc(/C=C(/C(C)=O)C(=O)Nc4cccc(F)c4)c(S(=O)(=O)O)c3C#N)nc(SCCO)n2)c1
InChIInChI=1S/C57H53F2N15O11S5/c1-7-73(8-2)37-17-19-43(69-71-53-41(29-60)49(89(80,81)82)47(87-53)27-39(31(5)76)51(78)62-35-15-11-13-33(58)23-35)45(25-37)64-55-66-56(68-57(67-55)86-22-21-75)65-46-26-38(74(9-3)10-4)18-20-44(46)70-72-54-42(30-61)50(90(83,84)85)48(88-54)28-40(32(6)77)52(79)63-36-16-12-14-34(59)24-36/h11-20,23-28,75H,7-10,21-22H2,1-6H3,(H,62,78)(H,63,79)(H,80,81,82)(H,83,84,85)(H2,64,65,66,67,68)/b39-27-,40-28+,71-69+,72-70-
InChIKeyLFRANXAOXLFORE-MFNRUPAWSA-N
XLogP11.83
TPSA387.54 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001322.48
LogP ≤ 511.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?
The IUPAC name of 4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid (CID 118492698) is 4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid.
What is the SMILES notation for 4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?
The canonical SMILES for 4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid is CCN(CC)c1ccc(/N=N\c2sc(/C=C(\C(C)=O)C(=O)Nc3cccc(F)c3)c(S(=O)(=O)O)c2C#N)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3sc(/C=C(/C(C)=O)C(=O)Nc4cccc(F)c4)c(S(=O)(=O)O)c3C#N)nc(SCCO)n2)c1.
What is the InChIKey of 4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?
The InChIKey is LFRANXAOXLFORE-MFNRUPAWSA-N. The full InChI is InChI=1S/C57H53F2N15O11S5/c1-7-73(8-2)37-17-19-43(69-71-53-41(29-60)49(89(80,81)82)47(87-53)27-39(31(5)76)51(78)62-35-15-11-13-33(58)23-35)45(25-37)64-55-66-56(68-57(67-55)86-22-21-75)65-46-26-38(74(9-3)10-4)18-20-44(46)70-72-54-42(30-61)50(90(83,84)85)48(88-54)28-40(32(6)77)52(79)63-36-16-12-14-34(59)24-36/h11-20,23-28,75H,7-10,21-22H2,1-6H3,(H,62,78)(H,63,79)(H,80,81,82)(H,83,84,85)(H2,64,65,66,67,68)/b39-27-,40-28+,71-69+,72-70-.
What are the key properties of 4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?
4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid has a molecular weight of 1322.48 g/mol, XLogP of 11.83, 27 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-[[2-[[4-[2-[[3-cyano-5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-4-sulfothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid is sourced from PubChem (CID 118492698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).