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-sulfoethylsulfanyl)-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

C57H53F2N15O13S6 — CID 118492699

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-sulfoethylsulfanyl)-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(SCCS(=O)(=O)O)n2)c1
InChIInChI=1S/C57H53F2N15O13S6/c1-7-73(8-2)37-17-19-43(69-71-53-41(29-60)49(92(82,83)84)47(89-53)27-39(31(5)75)51(77)62-35-15-11-13-33(58)23-35)45(25-37)64-55-66-56(68-57(67-55)88-21-22-91(79,80)81)65-46-26-38(74(9-3)10-4)18-20-44(46)70-72-54-42(30-61)50(93(85,86)87)48(90-54)28-40(32(6)76)52(78)63-36-16-12-14-34(59)24-36/h11-20,23-28H,7-10,21-22H2,1-6H3,(H,62,77)(H,63,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H2,64,65,66,67,68)/b39-27-,40-28+,71-69-,72-70-
InChIKeyVUDAYYBFLPFGLB-SHDWLCDMSA-N
MW1386.54 g/mol
LogP11.72
Rot. Bonds28

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-sulfoethylsulfanyl)-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-sulfoethylsulfanyl)-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 118492699) has the molecular formula C57H53F2N15O13S6 and a molecular weight of 1386.54 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-sulfoethylsulfanyl)-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-sulfoethylsulfanyl)-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 CID118492699
Molecular FormulaC57H53F2N15O13S6
Molecular Weight1386.54 g/mol
Exact Mass1385.22
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-sulfoethylsulfanyl)-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(SCCS(=O)(=O)O)n2)c1
InChIInChI=1S/C57H53F2N15O13S6/c1-7-73(8-2)37-17-19-43(69-71-53-41(29-60)49(92(82,83)84)47(89-53)27-39(31(5)75)51(77)62-35-15-11-13-33(58)23-35)45(25-37)64-55-66-56(68-57(67-55)88-21-22-91(79,80)81)65-46-26-38(74(9-3)10-4)18-20-44(46)70-72-54-42(30-61)50(93(85,86)87)48(90-54)28-40(32(6)76)52(78)63-36-16-12-14-34(59)24-36/h11-20,23-28H,7-10,21-22H2,1-6H3,(H,62,77)(H,63,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H2,64,65,66,67,68)/b39-27-,40-28+,71-69-,72-70-
InChIKeyVUDAYYBFLPFGLB-SHDWLCDMSA-N
XLogP11.72
TPSA421.68 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001386.54
LogP ≤ 511.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

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-sulfoethylsulfanyl)-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-sulfoethylsulfanyl)-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 118492699) 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-sulfoethylsulfanyl)-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-sulfoethylsulfanyl)-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-sulfoethylsulfanyl)-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(SCCS(=O)(=O)O)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-sulfoethylsulfanyl)-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 VUDAYYBFLPFGLB-SHDWLCDMSA-N. The full InChI is InChI=1S/C57H53F2N15O13S6/c1-7-73(8-2)37-17-19-43(69-71-53-41(29-60)49(92(82,83)84)47(89-53)27-39(31(5)75)51(77)62-35-15-11-13-33(58)23-35)45(25-37)64-55-66-56(68-57(67-55)88-21-22-91(79,80)81)65-46-26-38(74(9-3)10-4)18-20-44(46)70-72-54-42(30-61)50(93(85,86)87)48(90-54)28-40(32(6)76)52(78)63-36-16-12-14-34(59)24-36/h11-20,23-28H,7-10,21-22H2,1-6H3,(H,62,77)(H,63,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(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-sulfoethylsulfanyl)-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-sulfoethylsulfanyl)-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 1386.54 g/mol, XLogP of 11.72, 28 rotatable bonds, 7 hydrogen bond donors, and 26 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-sulfoethylsulfanyl)-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 118492699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).