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

C50H57N11O11S6 — CID 90206491

IUPAC2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]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(SCc3cccc(S(=O)(=O)O)c3)n2)c1
InChIInChI=1S/C50H57N11O11S6/c1-9-60(10-2)29-16-18-34(56-58-44-42(77(67,68)69)32-23-49(5,6)25-38(62)40(32)74-44)36(21-29)51-46-53-47(55-48(54-46)73-27-28-14-13-15-31(20-28)76(64,65)66)52-37-22-30(61(11-3)12-4)17-19-35(37)57-59-45-43(78(70,71)72)33-24-50(7,8)26-39(63)41(33)75-45/h13-22H,9-12,23-27H2,1-8H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,51,52,53,54,55)/b58-56-,59-57+
InChIKeyLVKITEHEBKMPBH-NLLVCBFMSA-N
MW1180.47 g/mol
LogP12.35
Rot. Bonds20

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

2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid (PubChem CID 90206491) has the molecular formula C50H57N11O11S6 and a molecular weight of 1180.47 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid.

Molecular Properties

Compound Name2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
PubChem CID90206491
Molecular FormulaC50H57N11O11S6
Molecular Weight1180.47 g/mol
Exact Mass1179.26
IUPAC Name2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]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(SCc3cccc(S(=O)(=O)O)c3)n2)c1
InChIInChI=1S/C50H57N11O11S6/c1-9-60(10-2)29-16-18-34(56-58-44-42(77(67,68)69)32-23-49(5,6)25-38(62)40(32)74-44)36(21-29)51-46-53-47(55-48(54-46)73-27-28-14-13-15-31(20-28)76(64,65)66)52-37-22-30(61(11-3)12-4)17-19-35(37)57-59-45-43(78(70,71)72)33-24-50(7,8)26-39(63)41(33)75-45/h13-22H,9-12,23-27H2,1-8H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,51,52,53,54,55)/b58-56-,59-57+
InChIKeyLVKITEHEBKMPBH-NLLVCBFMSA-N
XLogP12.35
TPSA315.90 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.47
LogP ≤ 512.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

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-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]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-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The IUPAC name of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid (CID 90206491) is 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid.
What is the SMILES notation for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The canonical SMILES for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]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(SCc3cccc(S(=O)(=O)O)c3)n2)c1.
What is the InChIKey of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The InChIKey is LVKITEHEBKMPBH-NLLVCBFMSA-N. The full InChI is InChI=1S/C50H57N11O11S6/c1-9-60(10-2)29-16-18-34(56-58-44-42(77(67,68)69)32-23-49(5,6)25-38(62)40(32)74-44)36(21-29)51-46-53-47(55-48(54-46)73-27-28-14-13-15-31(20-28)76(64,65)66)52-37-22-30(61(11-3)12-4)17-19-35(37)57-59-45-43(78(70,71)72)33-24-50(7,8)26-39(63)41(33)75-45/h13-22H,9-12,23-27H2,1-8H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,51,52,53,54,55)/b58-56-,59-57+.
What are the key properties of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid has a molecular weight of 1180.47 g/mol, XLogP of 12.35, 20 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-3-sulfo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]anilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid is sourced from PubChem (CID 90206491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).