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-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid

C57H53F2N15O7S4 — CID 123814133

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-ethylsulfanyl-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(SCC)n1
InChIInChI=1S/C57H53F2N15O7S4/c1-9-73(10-2)38-20-22-44(69-71-53-43(31-60)50(85(79,80)81)49(84-53)30-42(33(7)76)52(78)63-37-19-15-17-35(59)25-37)46(26-38)64-55-66-56(68-57(67-55)82-13-5)65-47-27-39(74(11-3)12-4)21-23-45(47)70-72-54-48(61-8)29-40(83-54)28-41(32(6)75)51(77)62-36-18-14-16-34(58)24-36/h14-30H,9-13H2,1-7H3,(H,62,77)(H,63,78)(H,79,80,81)(H2,64,65,66,67,68)/b41-28+,42-30-,71-69-,72-70-
InChIKeySBTOBGFZOPGRGD-NZGFHDHKSA-N
MW1226.41 g/mol
LogP14.29
Rot. Bonds25

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-ethylsulfanyl-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-ethylsulfanyl-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 123814133) has the molecular formula C57H53F2N15O7S4 and a molecular weight of 1226.41 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-ethylsulfanyl-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-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid
PubChem CID123814133
Molecular FormulaC57H53F2N15O7S4
Molecular Weight1226.41 g/mol
Exact Mass1225.31
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-ethylsulfanyl-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(SCC)n1
InChIInChI=1S/C57H53F2N15O7S4/c1-9-73(10-2)38-20-22-44(69-71-53-43(31-60)50(85(79,80)81)49(84-53)30-42(33(7)76)52(78)63-37-19-15-17-35(59)25-37)46(26-38)64-55-66-56(68-57(67-55)82-13-5)65-47-27-39(74(11-3)12-4)21-23-45(47)70-72-54-48(61-8)29-40(83-54)28-41(32(6)75)51(77)62-36-18-14-16-34(58)24-36/h14-30H,9-13H2,1-7H3,(H,62,77)(H,63,78)(H,79,80,81)(H2,64,65,66,67,68)/b41-28+,42-30-,71-69-,72-70-
InChIKeySBTOBGFZOPGRGD-NZGFHDHKSA-N
XLogP14.29
TPSA293.51 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.41
LogP ≤ 514.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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-ethylsulfanyl-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-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(Z)-2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]thiophene-3-sulfonic acid (CID 123814133) 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-ethylsulfanyl-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-ethylsulfanyl-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-ethylsulfanyl-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(SCC)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-ethylsulfanyl-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 SBTOBGFZOPGRGD-NZGFHDHKSA-N. The full InChI is InChI=1S/C57H53F2N15O7S4/c1-9-73(10-2)38-20-22-44(69-71-53-43(31-60)50(85(79,80)81)49(84-53)30-42(33(7)76)52(78)63-37-19-15-17-35(59)25-37)46(26-38)64-55-66-56(68-57(67-55)82-13-5)65-47-27-39(74(11-3)12-4)21-23-45(47)70-72-54-48(61-8)29-40(83-54)28-41(32(6)75)51(77)62-36-18-14-16-34(58)24-36/h14-30H,9-13H2,1-7H3,(H,62,77)(H,63,78)(H,79,80,81)(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-ethylsulfanyl-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-ethylsulfanyl-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 1226.41 g/mol, XLogP of 14.29, 25 rotatable bonds, 5 hydrogen bond donors, and 21 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-ethylsulfanyl-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 123814133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).