2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide

C52H61N11O10S5 — CID 162217480

IUPAC2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide
SMILESCCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3sc4c(c3S(=O)(=O)O)CC(C)(C)CC4=O)nc(SCc3ccccc3)n2)c(/N=N\c2cc3c(s2)C(=O)CC(C)(C)C3)cc1OC.O=S(=O)=O
InChIInChI=1S/C52H61N11O7S4.O3S/c1-11-62(12-2)37-21-33(35(23-41(37)69-9)58-60-43-20-31-25-51(5,6)27-39(64)44(31)72-43)53-48-55-49(57-50(56-48)71-29-30-18-16-15-17-19-30)54-34-22-38(63(13-3)14-4)42(70-10)24-36(34)59-61-47-46(74(66,67)68)32-26-52(7,8)28-40(65)45(32)73-47;1-4(2)3/h15-24H,11-14,25-29H2,1-10H3,(H,66,67,68)(H2,53,54,55,56,57);/b60-58-,61-59+;
InChIKeyZTQYTILNTGWZHR-DGVINNKGSA-N
MW1160.46 g/mol
LogP12.87
Rot. Bonds20

About 2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide

2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide (PubChem CID 162217480) has the molecular formula C52H61N11O10S5 and a molecular weight of 1160.46 g/mol. Its IUPAC name is 2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide.

Molecular Properties

Compound Name2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide
PubChem CID162217480
Molecular FormulaC52H61N11O10S5
Molecular Weight1160.46 g/mol
Exact Mass1159.32
IUPAC Name2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide
SMILESCCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3sc4c(c3S(=O)(=O)O)CC(C)(C)CC4=O)nc(SCc3ccccc3)n2)c(/N=N\c2cc3c(s2)C(=O)CC(C)(C)C3)cc1OC.O=S(=O)=O
InChIInChI=1S/C52H61N11O7S4.O3S/c1-11-62(12-2)37-21-33(35(23-41(37)69-9)58-60-43-20-31-25-51(5,6)27-39(64)44(31)72-43)53-48-55-49(57-50(56-48)71-29-30-18-16-15-17-19-30)54-34-22-38(63(13-3)14-4)42(70-10)24-36(34)59-61-47-46(74(66,67)68)32-26-52(7,8)28-40(65)45(32)73-47;1-4(2)3/h15-24H,11-14,25-29H2,1-10H3,(H,66,67,68)(H2,53,54,55,56,57);/b60-58-,61-59+;
InChIKeyZTQYTILNTGWZHR-DGVINNKGSA-N
XLogP12.87
TPSA276.83 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.46
LogP ≤ 512.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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-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;sulfur trioxide with MolForge

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Related Compounds

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
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-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-sulfonic acid
CID 90206495
3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid
CID 118490105
4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
CID 118490005
5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid
CID 90206574
6-chloro-2-[[2-[[4-[2-[(6-chloro-7-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,3-benzothiazole-7-sulfonic acid
CID 118492781
1-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-(naphthalen-1-yldiazenyl)anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 118490180
3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-butylsulfanyl-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid
CID 144642896
4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid
CID 90206512
3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid
CID 144643025
3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid
CID 90226493
3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-hydroxy-2,1-benzothiazole-6-sulfonic acid
CID 144643056

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide?
The IUPAC name of 2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide (CID 162217480) is 2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide.
What is the SMILES notation for 2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide?
The canonical SMILES for 2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide is CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3sc4c(c3S(=O)(=O)O)CC(C)(C)CC4=O)nc(SCc3ccccc3)n2)c(/N=N\c2cc3c(s2)C(=O)CC(C)(C)C3)cc1OC.O=S(=O)=O.
What is the InChIKey of 2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide?
The InChIKey is ZTQYTILNTGWZHR-DGVINNKGSA-N. The full InChI is InChI=1S/C52H61N11O7S4.O3S/c1-11-62(12-2)37-21-33(35(23-41(37)69-9)58-60-43-20-31-25-51(5,6)27-39(64)44(31)72-43)53-48-55-49(57-50(56-48)71-29-30-18-16-15-17-19-30)54-34-22-38(63(13-3)14-4)42(70-10)24-36(34)59-61-47-46(74(66,67)68)32-26-52(7,8)28-40(65)45(32)73-47;1-4(2)3/h15-24H,11-14,25-29H2,1-10H3,(H,66,67,68)(H2,53,54,55,56,57);/b60-58-,61-59+;.
What are the key properties of 2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide?
2-[[2-[[4-benzylsulfanyl-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;sulfur trioxide has a molecular weight of 1160.46 g/mol, XLogP of 12.87, 20 rotatable bonds, 3 hydrogen bond donors, and 23 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-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;sulfur trioxide is sourced from PubChem (CID 162217480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).