2-[[2-[[4-benzylsulfanyl-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

C50H57N11O8S5 — CID 90206532

IUPAC2-[[2-[[4-benzylsulfanyl-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
SMILESCCN(CC)c1ccc(/N=N/c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3sc4c(c3S(=O)(=O)O)CC(C)(C)CC4=O)nc(SCc3ccccc3)n2)c1
InChIInChI=1S/C50H57N11O8S5/c1-9-60(10-2)30-18-20-34(56-58-44-42(73(64,65)66)32-24-49(5,6)26-38(62)40(32)71-44)36(22-30)51-46-53-47(55-48(54-46)70-28-29-16-14-13-15-17-29)52-37-23-31(61(11-3)12-4)19-21-35(37)57-59-45-43(74(67,68)69)33-25-50(7,8)27-39(63)41(33)72-45/h13-23H,9-12,24-28H2,1-8H3,(H,64,65,66)(H,67,68,69)(H2,51,52,53,54,55)/b58-56+,59-57+
InChIKeyZFMWECCYFSOVOW-GORGBSBVSA-N
MW1100.41 g/mol
LogP13.10
Rot. Bonds19

About 2-[[2-[[4-benzylsulfanyl-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-benzylsulfanyl-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 90206532) has the molecular formula C50H57N11O8S5 and a molecular weight of 1100.41 g/mol. Its IUPAC name is 2-[[2-[[4-benzylsulfanyl-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-benzylsulfanyl-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 CID90206532
Molecular FormulaC50H57N11O8S5
Molecular Weight1100.41 g/mol
Exact Mass1099.30
IUPAC Name2-[[2-[[4-benzylsulfanyl-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
SMILESCCN(CC)c1ccc(/N=N/c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3sc4c(c3S(=O)(=O)O)CC(C)(C)CC4=O)nc(SCc3ccccc3)n2)c1
InChIInChI=1S/C50H57N11O8S5/c1-9-60(10-2)30-18-20-34(56-58-44-42(73(64,65)66)32-24-49(5,6)26-38(62)40(32)71-44)36(22-30)51-46-53-47(55-48(54-46)70-28-29-16-14-13-15-17-29)52-37-23-31(61(11-3)12-4)19-21-35(37)57-59-45-43(74(67,68)69)33-25-50(7,8)27-39(63)41(33)72-45/h13-23H,9-12,24-28H2,1-8H3,(H,64,65,66)(H,67,68,69)(H2,51,52,53,54,55)/b58-56+,59-57+
InChIKeyZFMWECCYFSOVOW-GORGBSBVSA-N
XLogP13.10
TPSA261.53 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.41
LogP ≤ 513.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[[2-[[4-benzylsulfanyl-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-benzylsulfanyl-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-benzylsulfanyl-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 90206532) is 2-[[2-[[4-benzylsulfanyl-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-benzylsulfanyl-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-benzylsulfanyl-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 CCN(CC)c1ccc(/N=N/c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3sc4c(c3S(=O)(=O)O)CC(C)(C)CC4=O)nc(SCc3ccccc3)n2)c1.
What is the InChIKey of 2-[[2-[[4-benzylsulfanyl-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 ZFMWECCYFSOVOW-GORGBSBVSA-N. The full InChI is InChI=1S/C50H57N11O8S5/c1-9-60(10-2)30-18-20-34(56-58-44-42(73(64,65)66)32-24-49(5,6)26-38(62)40(32)71-44)36(22-30)51-46-53-47(55-48(54-46)70-28-29-16-14-13-15-17-29)52-37-23-31(61(11-3)12-4)19-21-35(37)57-59-45-43(74(67,68)69)33-25-50(7,8)27-39(63)41(33)72-45/h13-23H,9-12,24-28H2,1-8H3,(H,64,65,66)(H,67,68,69)(H2,51,52,53,54,55)/b58-56+,59-57+.
What are the key properties of 2-[[2-[[4-benzylsulfanyl-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-benzylsulfanyl-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 1100.41 g/mol, XLogP of 13.10, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-benzylsulfanyl-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 90206532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).