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

C49H63N11O7S4 — CID 118490091

IUPAC2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
SMILESCCCCSc1nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N\c2cc3c(s2)C(=O)CC(C)(C)C3)nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N/c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)n1
InChIInChI=1S/C49H63N11O7S4/c1-12-17-18-68-47-53-45(50-30-20-34(59(13-2)14-3)38(66-10)22-32(30)55-57-40-19-28-24-48(6,7)26-36(61)41(28)69-40)52-46(54-47)51-31-21-35(60(15-4)16-5)39(67-11)23-33(31)56-58-44-43(71(63,64)65)29-25-49(8,9)27-37(62)42(29)70-44/h19-23H,12-18,24-27H2,1-11H3,(H,63,64,65)(H2,50,51,52,53,54)/b57-55-,58-56+
InChIKeyOJCWKZCQPSQBTB-ABHYQMIWSA-N
MW1046.38 g/mol
LogP13.47
Rot. Bonds21

About 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]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-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid (PubChem CID 118490091) has the molecular formula C49H63N11O7S4 and a molecular weight of 1046.38 g/mol. Its IUPAC name is 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]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-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
PubChem CID118490091
Molecular FormulaC49H63N11O7S4
Molecular Weight1046.38 g/mol
Exact Mass1045.38
IUPAC Name2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
SMILESCCCCSc1nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N\c2cc3c(s2)C(=O)CC(C)(C)C3)nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N/c2sc3c(c2S(=O)(=O)O)CC(C)(C)CC3=O)n1
InChIInChI=1S/C49H63N11O7S4/c1-12-17-18-68-47-53-45(50-30-20-34(59(13-2)14-3)38(66-10)22-32(30)55-57-40-19-28-24-48(6,7)26-36(61)41(28)69-40)52-46(54-47)51-31-21-35(60(15-4)16-5)39(67-11)23-33(31)56-58-44-43(71(63,64)65)29-25-49(8,9)27-37(62)42(29)70-44/h19-23H,12-18,24-27H2,1-11H3,(H,63,64,65)(H2,50,51,52,53,54)/b57-55-,58-56+
InChIKeyOJCWKZCQPSQBTB-ABHYQMIWSA-N
XLogP13.47
TPSA225.62 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.38
LogP ≤ 513.47
H-Bond Donors ≤ 53
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-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]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-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]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-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid (CID 118490091) is 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]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-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]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-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid is CCCCSc1nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N\c2cc3c(s2)C(=O)CC(C)(C)C3)nc(Nc2cc(N(CC)CC)c(OC)cc2/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-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid?
The InChIKey is OJCWKZCQPSQBTB-ABHYQMIWSA-N. The full InChI is InChI=1S/C49H63N11O7S4/c1-12-17-18-68-47-53-45(50-30-20-34(59(13-2)14-3)38(66-10)22-32(30)55-57-40-19-28-24-48(6,7)26-36(61)41(28)69-40)52-46(54-47)51-31-21-35(60(15-4)16-5)39(67-11)23-33(31)56-58-44-43(71(63,64)65)29-25-49(8,9)27-37(62)42(29)70-44/h19-23H,12-18,24-27H2,1-11H3,(H,63,64,65)(H2,50,51,52,53,54)/b57-55-,58-56+.
What are the key properties of 2-[[2-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]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-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid has a molecular weight of 1046.38 g/mol, XLogP of 13.47, 21 rotatable bonds, 3 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-4,6-dihydro-1-benzothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid is sourced from PubChem (CID 118490091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).