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

C63H63N17O9S4 — CID 118489941

IUPAC2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid
SMILES[C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2cccc(NC=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(SC2CCCCC2)n1
InChIInChI=1S/C63H63N17O9S4/c1-8-79(9-2)42-23-25-49(75-77-59-48(34-64)55(93(87,88)89)54(92-59)33-47(37(6)83)58(86)68-40-19-15-17-38(27-40)56(65)84)51(29-42)70-61-72-62(74-63(73-61)91-44-21-13-12-14-22-44)71-52-30-43(80(10-3)11-4)24-26-50(52)76-78-60-53(66-7)32-45(90-60)31-46(36(5)82)57(85)69-41-20-16-18-39(28-41)67-35-81/h15-20,23-33,35,44H,8-14,21-22H2,1-6H3,(H2,65,84)(H,67,81)(H,68,86)(H,69,85)(H,87,88,89)(H2,70,71,72,73,74)/b46-31+,47-33-,77-75-,78-76-
InChIKeyUQVPAWWFPLRBSM-WMSUAQAYSA-N
MW1330.57 g/mol
LogP13.99
Rot. Bonds28

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

2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid (PubChem CID 118489941) has the molecular formula C63H63N17O9S4 and a molecular weight of 1330.57 g/mol. Its IUPAC name is 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid.

Molecular Properties

Compound Name2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid
PubChem CID118489941
Molecular FormulaC63H63N17O9S4
Molecular Weight1330.57 g/mol
Exact Mass1329.39
IUPAC Name2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid
SMILES[C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2cccc(NC=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(SC2CCCCC2)n1
InChIInChI=1S/C63H63N17O9S4/c1-8-79(9-2)42-23-25-49(75-77-59-48(34-64)55(93(87,88)89)54(92-59)33-47(37(6)83)58(86)68-40-19-15-17-38(27-40)56(65)84)51(29-42)70-61-72-62(74-63(73-61)91-44-21-13-12-14-22-44)71-52-30-43(80(10-3)11-4)24-26-50(52)76-78-60-53(66-7)32-45(90-60)31-46(36(5)82)57(85)69-41-20-16-18-39(28-41)67-35-81/h15-20,23-33,35,44H,8-14,21-22H2,1-6H3,(H2,65,84)(H,67,81)(H,68,86)(H,69,85)(H,87,88,89)(H2,70,71,72,73,74)/b46-31+,47-33-,77-75-,78-76-
InChIKeyUQVPAWWFPLRBSM-WMSUAQAYSA-N
XLogP13.99
TPSA365.70 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001330.57
LogP ≤ 513.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

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'}

Analyze 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid?
The IUPAC name of 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid (CID 118489941) is 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid.
What is the SMILES notation for 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid?
The canonical SMILES for 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid is [C-]#[N+]c1cc(/C=C(\C(C)=O)C(=O)Nc2cccc(NC=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(SC2CCCCC2)n1.
What is the InChIKey of 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid?
The InChIKey is UQVPAWWFPLRBSM-WMSUAQAYSA-N. The full InChI is InChI=1S/C63H63N17O9S4/c1-8-79(9-2)42-23-25-49(75-77-59-48(34-64)55(93(87,88)89)54(92-59)33-47(37(6)83)58(86)68-40-19-15-17-38(27-40)56(65)84)51(29-42)70-61-72-62(74-63(73-61)91-44-21-13-12-14-22-44)71-52-30-43(80(10-3)11-4)24-26-50(52)76-78-60-53(66-7)32-45(90-60)31-46(36(5)82)57(85)69-41-20-16-18-39(28-41)67-35-81/h15-20,23-33,35,44H,8-14,21-22H2,1-6H3,(H2,65,84)(H,67,81)(H,68,86)(H,69,85)(H,87,88,89)(H2,70,71,72,73,74)/b46-31+,47-33-,77-75-,78-76-.
What are the key properties of 2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid?
2-[(Z)-2-[(3-carbamoylphenyl)carbamoyl]-3-oxobut-1-enyl]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid has a molecular weight of 1330.57 g/mol, XLogP of 13.99, 28 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]-4-cyano-5-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-2-[(3-formamidophenyl)carbamoyl]-3-oxobut-1-enyl]-3-isocyanothiophen-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thiophene-3-sulfonic acid is sourced from PubChem (CID 118489941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).