2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid

C47H41F3N6O11S — CID 118860575

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
SMILESO=C(NCCOCCOCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1cccc(Oc2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C47H41F3N6O11S/c48-47(49,50)67-33-9-4-29(5-10-33)55-41-26-42(54-27-53-41)65-34-3-1-2-28(22-34)44(59)51-14-16-62-18-20-64-21-19-63-17-15-52-46(68)56-30-6-11-35(38(23-30)45(60)61)43-36-12-7-31(57)24-39(36)66-40-25-32(58)8-13-37(40)43/h1-13,22-27,57H,14-21H2,(H,51,59)(H,60,61)(H2,52,56,68)(H,53,54,55)
InChIKeyLMHKKHBZORDYID-UHFFFAOYSA-N
MW954.94 g/mol
LogP7.96
Rot. Bonds21

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid (PubChem CID 118860575) has the molecular formula C47H41F3N6O11S and a molecular weight of 954.94 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
PubChem CID118860575
Molecular FormulaC47H41F3N6O11S
Molecular Weight954.94 g/mol
Exact Mass954.25
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
SMILESO=C(NCCOCCOCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1cccc(Oc2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C47H41F3N6O11S/c48-47(49,50)67-33-9-4-29(5-10-33)55-41-26-42(54-27-53-41)65-34-3-1-2-28(22-34)44(59)51-14-16-62-18-20-64-21-19-63-17-15-52-46(68)56-30-6-11-35(38(23-30)45(60)61)43-36-12-7-31(57)24-39(36)66-40-25-32(58)8-13-37(40)43/h1-13,22-27,57H,14-21H2,(H,51,59)(H,60,61)(H2,52,56,68)(H,53,54,55)
InChIKeyLMHKKHBZORDYID-UHFFFAOYSA-N
XLogP7.96
TPSA224.86 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500954.94
LogP ≤ 57.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid (CID 118860575) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid is O=C(NCCOCCOCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1cccc(Oc2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
The InChIKey is LMHKKHBZORDYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41F3N6O11S/c48-47(49,50)67-33-9-4-29(5-10-33)55-41-26-42(54-27-53-41)65-34-3-1-2-28(22-34)44(59)51-14-16-62-18-20-64-21-19-63-17-15-52-46(68)56-30-6-11-35(38(23-30)45(60)61)43-36-12-7-31(57)24-39(36)66-40-25-32(58)8-13-37(40)43/h1-13,22-27,57H,14-21H2,(H,51,59)(H,60,61)(H2,52,56,68)(H,53,54,55).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid has a molecular weight of 954.94 g/mol, XLogP of 7.96, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 118860575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).