2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid

C47H59N11O8S5 — CID 90206544

IUPAC2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
SMILESCCCCSc1nc(Nc2cc(N(CC)CC)ccc2/N=N/c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)nc(Nc2cc(N(CC)CC)ccc2/N=N/c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)n1
InChIInChI=1S/C47H59N11O8S5/c1-10-15-20-67-45-51-43(48-33-21-27(57(11-2)12-3)16-18-31(33)53-55-41-39(70(61,62)63)29-23-46(6,7)25-35(59)37(29)68-41)50-44(52-45)49-34-22-28(58(13-4)14-5)17-19-32(34)54-56-42-40(71(64,65)66)30-24-47(8,9)26-36(60)38(30)69-42/h16-19,21-22H,10-15,20,23-26H2,1-9H3,(H,61,62,63)(H,64,65,66)(H2,48,49,50,51,52)/b55-53+,56-54+
InChIKeyCFRLFAVFHRJPFB-DSZBTAPASA-N
MW1066.39 g/mol
LogP12.70
Rot. Bonds20

About 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid

2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid (PubChem CID 90206544) has the molecular formula C47H59N11O8S5 and a molecular weight of 1066.39 g/mol. Its IUPAC name is 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid.

Molecular Properties

Compound Name2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
PubChem CID90206544
Molecular FormulaC47H59N11O8S5
Molecular Weight1066.39 g/mol
Exact Mass1065.32
IUPAC Name2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
SMILESCCCCSc1nc(Nc2cc(N(CC)CC)ccc2/N=N/c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)nc(Nc2cc(N(CC)CC)ccc2/N=N/c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)n1
InChIInChI=1S/C47H59N11O8S5/c1-10-15-20-67-45-51-43(48-33-21-27(57(11-2)12-3)16-18-31(33)53-55-41-39(70(61,62)63)29-23-46(6,7)25-35(59)37(29)68-41)50-44(52-45)49-34-22-28(58(13-4)14-5)17-19-32(34)54-56-42-40(71(64,65)66)30-24-47(8,9)26-36(60)38(30)69-42/h16-19,21-22H,10-15,20,23-26H2,1-9H3,(H,61,62,63)(H,64,65,66)(H2,48,49,50,51,52)/b55-53+,56-54+
InChIKeyCFRLFAVFHRJPFB-DSZBTAPASA-N
XLogP12.70
TPSA261.53 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.39
LogP ≤ 512.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The IUPAC name of 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid (CID 90206544) is 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid.
What is the SMILES notation for 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The canonical SMILES for 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid is CCCCSc1nc(Nc2cc(N(CC)CC)ccc2/N=N/c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)nc(Nc2cc(N(CC)CC)ccc2/N=N/c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)n1.
What is the InChIKey of 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The InChIKey is CFRLFAVFHRJPFB-DSZBTAPASA-N. The full InChI is InChI=1S/C47H59N11O8S5/c1-10-15-20-67-45-51-43(48-33-21-27(57(11-2)12-3)16-18-31(33)53-55-41-39(70(61,62)63)29-23-46(6,7)25-35(59)37(29)68-41)50-44(52-45)49-34-22-28(58(13-4)14-5)17-19-32(34)54-56-42-40(71(64,65)66)30-24-47(8,9)26-36(60)38(30)69-42/h16-19,21-22H,10-15,20,23-26H2,1-9H3,(H,61,62,63)(H,64,65,66)(H2,48,49,50,51,52)/b55-53+,56-54+.
What are the key properties of 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid has a molecular weight of 1066.39 g/mol, XLogP of 12.70, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid is sourced from PubChem (CID 90206544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).