5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide

C62H57N15O10S5 — CID 158211404

IUPAC5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide
SMILESO=S(=O)=O.[C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2ccccc2)sc1/N=N\c1ccc(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2sc(/C=C(/C(C)=O)C(=O)Nc3ccccc3)c(S(=O)(=O)O)c2C#N)nc(SCc2ccccc2)n1
InChIInChI=1S/C62H57N15O7S4.O3S/c1-8-76(9-2)43-27-29-49(72-74-58-48(36-63)55(88(82,83)84)54(87-58)35-47(39(6)79)57(81)66-42-25-19-14-20-26-42)51(31-43)67-60-69-61(71-62(70-60)85-37-40-21-15-12-16-22-40)68-52-32-44(77(10-3)11-4)28-30-50(52)73-75-59-53(64-7)34-45(86-59)33-46(38(5)78)56(80)65-41-23-17-13-18-24-41;1-4(2)3/h12-35H,8-11,37H2,1-6H3,(H,65,80)(H,66,81)(H,82,83,84)(H2,67,68,69,70,71);/b46-33+,47-35-,74-72-,75-73-;
InChIKeyGCCVHMKNRDPGOH-GSNIOQHOSA-N
MW1332.57 g/mol
LogP14.18
Rot. Bonds26

About 5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide

5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide (PubChem CID 158211404) has the molecular formula C62H57N15O10S5 and a molecular weight of 1332.57 g/mol. Its IUPAC name is 5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide
PubChem CID158211404
Molecular FormulaC62H57N15O10S5
Molecular Weight1332.57 g/mol
Exact Mass1331.30
IUPAC Name5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide
SMILESO=S(=O)=O.[C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2ccccc2)sc1/N=N\c1ccc(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2sc(/C=C(/C(C)=O)C(=O)Nc3ccccc3)c(S(=O)(=O)O)c2C#N)nc(SCc2ccccc2)n1
InChIInChI=1S/C62H57N15O7S4.O3S/c1-8-76(9-2)43-27-29-49(72-74-58-48(36-63)55(88(82,83)84)54(87-58)35-47(39(6)79)57(81)66-42-25-19-14-20-26-42)51(31-43)67-60-69-61(71-62(70-60)85-37-40-21-15-12-16-22-40)68-52-32-44(77(10-3)11-4)28-30-50(52)73-75-59-53(64-7)34-45(86-59)33-46(38(5)78)56(80)65-41-23-17-13-18-24-41;1-4(2)3/h12-35H,8-11,37H2,1-6H3,(H,65,80)(H,66,81)(H,82,83,84)(H2,67,68,69,70,71);/b46-33+,47-35-,74-72-,75-73-;
InChIKeyGCCVHMKNRDPGOH-GSNIOQHOSA-N
XLogP14.18
TPSA344.72 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001332.57
LogP ≤ 514.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

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 5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide?
The IUPAC name of 5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide (CID 158211404) is 5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide.
What is the SMILES notation for 5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide?
The canonical SMILES for 5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide is O=S(=O)=O.[C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2ccccc2)sc1/N=N\c1ccc(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2sc(/C=C(/C(C)=O)C(=O)Nc3ccccc3)c(S(=O)(=O)O)c2C#N)nc(SCc2ccccc2)n1.
What is the InChIKey of 5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide?
The InChIKey is GCCVHMKNRDPGOH-GSNIOQHOSA-N. The full InChI is InChI=1S/C62H57N15O7S4.O3S/c1-8-76(9-2)43-27-29-49(72-74-58-48(36-63)55(88(82,83)84)54(87-58)35-47(39(6)79)57(81)66-42-25-19-14-20-26-42)51(31-43)67-60-69-61(71-62(70-60)85-37-40-21-15-12-16-22-40)68-52-32-44(77(10-3)11-4)28-30-50(52)73-75-59-53(64-7)34-45(86-59)33-46(38(5)78)56(80)65-41-23-17-13-18-24-41;1-4(2)3/h12-35H,8-11,37H2,1-6H3,(H,65,80)(H,66,81)(H,82,83,84)(H2,67,68,69,70,71);/b46-33+,47-35-,74-72-,75-73-;.
What are the key properties of 5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide?
5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide has a molecular weight of 1332.57 g/mol, XLogP of 14.18, 26 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[3-isocyano-5-[(E)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-cyano-2-[(Z)-3-oxo-2-(phenylcarbamoyl)but-1-enyl]thiophene-3-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 158211404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).