2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid

C59H57N17O9S4 — CID 123390972

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

2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid (PubChem CID 123390972) has the molecular formula C59H57N17O9S4 and a molecular weight of 1276.48 g/mol. Its IUPAC name is 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid
• PubChem CID: 123390972
• Molecular Formula: C59H57N17O9S4
• Molecular Weight: 1276.48 g/mol
• Exact Mass: 1275.34
• IUPAC Name: 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid
• SMILES: [C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2cccc(C(N)=O)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(C(N)=O)c3)c(S(=O)(=O)O)c2C#N)nc(SCC)n1
• InChI: InChI=1S/C59H57N17O9S4/c1-9-75(10-2)38-20-22-44(71-73-55-43(31-60)50(89(83,84)85)49(88-55)30-42(33(7)78)54(82)65-37-19-15-17-35(25-37)52(62)80)46(26-38)66-57-68-58(70-59(69-57)86-13-5)67-47-27-39(76(11-3)12-4)21-23-45(47)72-74-56-48(63-8)29-40(87-56)28-41(32(6)77)53(81)64-36-18-14-16-34(24-36)51(61)79/h14-30H,9-13H2,1-7H3,(H2,61,79)(H2,62,80)(H,64,81)(H,65,82)(H,83,84,85)(H2,66,67,68,69,70)/b41-28+,42-30-,73-71-,74-72-
• InChIKey: MHRVLDHSHXMUTP-DEHVZJCRSA-N
• XLogP: 12.21
• TPSA: 379.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1276.48
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid?

The IUPAC name of 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid (CID 123390972) is 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid.

What is the SMILES notation for 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid?

The canonical SMILES for 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid is [C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2cccc(C(N)=O)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(C(N)=O)c3)c(S(=O)(=O)O)c2C#N)nc(SCC)n1.

What is the InChIKey of 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid?

The InChIKey is MHRVLDHSHXMUTP-DEHVZJCRSA-N. The full InChI is InChI=1S/C59H57N17O9S4/c1-9-75(10-2)38-20-22-44(71-73-55-43(31-60)50(89(83,84)85)49(88-55)30-42(33(7)78)54(82)65-37-19-15-17-35(25-37)52(62)80)46(26-38)66-57-68-58(70-59(69-57)86-13-5)67-47-27-39(76(11-3)12-4)21-23-45(47)72-74-56-48(63-8)29-40(87-56)28-41(32(6)77)53(81)64-36-18-14-16-34(24-36)51(61)79/h14-30H,9-13H2,1-7H3,(H2,61,79)(H2,62,80)(H,64,81)(H,65,82)(H,83,84,85)(H2,66,67,68,69,70)/b41-28+,42-30-,73-71-,74-72-.

What are the key properties of 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid?

2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid has a molecular weight of 1276.48 g/mol, XLogP of 12.21, 27 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-5-[[2-[[4-[2-[[5-[(E)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-5-(diethylamino)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyanothiophene-3-sulfonic acid is sourced from PubChem (CID 123390972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).