2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide)

C61H61N17O17S6 — CID 157175074

About 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide)

2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide) (PubChem CID 157175074) has the molecular formula C61H61N17O17S6 and a molecular weight of 1496.66 g/mol. Its IUPAC name is 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide)
• PubChem CID: 157175074
• Molecular Formula: C61H61N17O17S6
• Molecular Weight: 1496.66 g/mol
• Exact Mass: 1495.28
• IUPAC Name: 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide)
• SMILES: O=S(=O)=O.O=S(=O)=O.[C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2cccc(NC=O)c2)sc1/N=N\c1cc(OC)c(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)c(OC)cc2/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/C61H61N17O11S4.2O3S/c1-11-77(12-2)48-27-43(45(29-50(48)88-9)73-75-57-42(31-62)53(93(85,86)87)52(92-57)26-41(34(7)81)56(84)66-37-20-16-18-35(22-37)54(63)82)68-59-70-60(72-61(71-59)90-15-5)69-44-28-49(78(13-3)14-4)51(89-10)30-46(44)74-76-58-47(64-8)25-39(91-58)24-40(33(6)80)55(83)67-38-21-17-19-36(23-38)65-32-79;2*1-4(2)3/h16-30,32H,11-15H2,1-7,9-10H3,(H2,63,82)(H,65,79)(H,66,84)(H,67,83)(H,85,86,87)(H2,68,69,70,71,72);;/b40-24+,41-26-,75-73+,76-74-
• InChIKey: ANXIZLDCCRICLX-VXNAMXHYSA-N
• XLogP: 10.68
• TPSA: 486.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1496.66
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide) (CID 157175074) is 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide) is O=S(=O)=O.O=S(=O)=O.[C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2cccc(NC=O)c2)sc1/N=N\c1cc(OC)c(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)c(OC)cc2/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]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide)?

The InChIKey is ANXIZLDCCRICLX-VXNAMXHYSA-N. The full InChI is InChI=1S/C61H61N17O11S4.2O3S/c1-11-77(12-2)48-27-43(45(29-50(48)88-9)73-75-57-42(31-62)53(93(85,86)87)52(92-57)26-41(34(7)81)56(84)66-37-20-16-18-35(22-37)54(63)82)68-59-70-60(72-61(71-59)90-15-5)69-44-28-49(78(13-3)14-4)51(89-10)30-46(44)74-76-58-47(64-8)25-39(91-58)24-40(33(6)80)55(83)67-38-21-17-19-36(23-38)65-32-79;2*1-4(2)3/h16-30,32H,11-15H2,1-7,9-10H3,(H2,63,82)(H,65,79)(H,66,84)(H,67,83)(H,85,86,87)(H2,68,69,70,71,72);;/b40-24+,41-26-,75-73+,76-74-;;.

What are the key properties of 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide)?

2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide) has a molecular weight of 1496.66 g/mol, XLogP of 10.68, 30 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]-4-methoxyanilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]thiophene-3-sulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 157175074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).