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

C43H33F3N6O8S — CID 118860574

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid
SMILESO=C(NCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C43H33F3N6O8S/c44-43(45,46)60-30-9-4-26(5-10-30)51-38-22-35(49-23-50-38)24-2-1-3-25(18-24)40(55)47-14-16-58-17-15-48-42(61)52-27-6-11-31(34(19-27)41(56)57)39-32-12-7-28(53)20-36(32)59-37-21-29(54)8-13-33(37)39/h1-13,18-23,53H,14-17H2,(H,47,55)(H,56,57)(H2,48,52,61)(H,49,50,51)
InChIKeyMINYDOQNXHVICM-UHFFFAOYSA-N
MW850.83 g/mol
LogP7.80
Rot. Bonds14

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

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid (PubChem CID 118860574) has the molecular formula C43H33F3N6O8S and a molecular weight of 850.83 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid
PubChem CID118860574
Molecular FormulaC43H33F3N6O8S
Molecular Weight850.83 g/mol
Exact Mass850.20
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid
SMILESO=C(NCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C43H33F3N6O8S/c44-43(45,46)60-30-9-4-26(5-10-30)51-38-22-35(49-23-50-38)24-2-1-3-25(18-24)40(55)47-14-16-58-17-15-48-42(61)52-27-6-11-31(34(19-27)41(56)57)39-32-12-7-28(53)20-36(32)59-37-21-29(54)8-13-33(37)39/h1-13,18-23,53H,14-17H2,(H,47,55)(H,56,57)(H2,48,52,61)(H,49,50,51)
InChIKeyMINYDOQNXHVICM-UHFFFAOYSA-N
XLogP7.80
TPSA197.17 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500850.83
LogP ≤ 57.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid (CID 118860574) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid is O=C(NCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid?
The InChIKey is MINYDOQNXHVICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33F3N6O8S/c44-43(45,46)60-30-9-4-26(5-10-30)51-38-22-35(49-23-50-38)24-2-1-3-25(18-24)40(55)47-14-16-58-17-15-48-42(61)52-27-6-11-31(34(19-27)41(56)57)39-32-12-7-28(53)20-36(32)59-37-21-29(54)8-13-33(37)39/h1-13,18-23,53H,14-17H2,(H,47,55)(H,56,57)(H2,48,52,61)(H,49,50,51).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid has a molecular weight of 850.83 g/mol, XLogP of 7.80, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 118860574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).