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

C57H53F2N15O8S4 — CID 123768853

IUPAC4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid
SMILES[C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2cccc(F)c2)sc1/N=N\c1ccc(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2sc(/C=C(/C(C)=O)C(=O)Nc3cccc(F)c3)c(S(=O)(=O)O)c2C#N)nc(SCCO)n1
InChIInChI=1S/C57H53F2N15O8S4/c1-8-73(9-2)38-18-20-44(69-71-53-43(31-60)50(86(80,81)82)49(85-53)30-42(33(6)77)52(79)63-37-17-13-15-35(59)25-37)46(26-38)64-55-66-56(68-57(67-55)83-23-22-75)65-47-27-39(74(10-3)11-4)19-21-45(47)70-72-54-48(61-7)29-40(84-54)28-41(32(5)76)51(78)62-36-16-12-14-34(58)24-36/h12-21,24-30,75H,8-11,22-23H2,1-6H3,(H,62,78)(H,63,79)(H,80,81,82)(H2,64,65,66,67,68)/b41-28+,42-30-,71-69-,72-70-
InChIKeyLHHTUNCXFMYDFK-NZGFHDHKSA-N
MW1242.41 g/mol
LogP13.26
Rot. Bonds26

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

4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid (PubChem CID 123768853) has the molecular formula C57H53F2N15O8S4 and a molecular weight of 1242.41 g/mol. Its IUPAC name is 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid.

Molecular Properties

Compound Name4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid
PubChem CID123768853
Molecular FormulaC57H53F2N15O8S4
Molecular Weight1242.41 g/mol
Exact Mass1241.31
IUPAC Name4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid
SMILES[C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2cccc(F)c2)sc1/N=N\c1ccc(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2sc(/C=C(/C(C)=O)C(=O)Nc3cccc(F)c3)c(S(=O)(=O)O)c2C#N)nc(SCCO)n1
InChIInChI=1S/C57H53F2N15O8S4/c1-8-73(9-2)38-18-20-44(69-71-53-43(31-60)50(86(80,81)82)49(85-53)30-42(33(6)77)52(79)63-37-17-13-15-35(59)25-37)46(26-38)64-55-66-56(68-57(67-55)83-23-22-75)65-47-27-39(74(10-3)11-4)19-21-45(47)70-72-54-48(61-7)29-40(84-54)28-41(32(5)76)51(78)62-36-16-12-14-34(58)24-36/h12-21,24-30,75H,8-11,22-23H2,1-6H3,(H,62,78)(H,63,79)(H,80,81,82)(H2,64,65,66,67,68)/b41-28+,42-30-,71-69-,72-70-
InChIKeyLHHTUNCXFMYDFK-NZGFHDHKSA-N
XLogP13.26
TPSA313.74 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001242.41
LogP ≤ 513.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

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-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?
The IUPAC name of 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid (CID 123768853) is 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]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-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?
The canonical SMILES for 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid is [C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2cccc(F)c2)sc1/N=N\c1ccc(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2sc(/C=C(/C(C)=O)C(=O)Nc3cccc(F)c3)c(S(=O)(=O)O)c2C#N)nc(SCCO)n1.
What is the InChIKey of 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?
The InChIKey is LHHTUNCXFMYDFK-NZGFHDHKSA-N. The full InChI is InChI=1S/C57H53F2N15O8S4/c1-8-73(9-2)38-18-20-44(69-71-53-43(31-60)50(86(80,81)82)49(85-53)30-42(33(6)77)52(79)63-37-17-13-15-35(59)25-37)46(26-38)64-55-66-56(68-57(67-55)83-23-22-75)65-47-27-39(74(10-3)11-4)19-21-45(47)70-72-54-48(61-7)29-40(84-54)28-41(32(5)76)51(78)62-36-16-12-14-34(58)24-36/h12-21,24-30,75H,8-11,22-23H2,1-6H3,(H,62,78)(H,63,79)(H,80,81,82)(H2,64,65,66,67,68)/b41-28+,42-30-,71-69-,72-70-.
What are the key properties of 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid?
4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid has a molecular weight of 1242.41 g/mol, XLogP of 13.26, 26 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid is sourced from PubChem (CID 123768853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).