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

C48H40ClF6N7O11S — CID 118860815

IUPAC5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NCCOCCOCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1ccc(Nc2ncc(Cl)c(Nc3ccc(OC(F)(F)F)cc3)n2)c(OC(F)(F)F)c1
InChIInChI=1S/C48H40ClF6N7O11S/c49-36-25-58-45(62-42(36)59-27-2-7-31(8-3-27)72-47(50,51)52)61-37-12-1-26(21-40(37)73-48(53,54)55)43(65)56-13-15-68-17-19-70-20-18-69-16-14-57-46(74)60-28-4-9-32(35(22-28)44(66)67)41-33-10-5-29(63)23-38(33)71-39-24-30(64)6-11-34(39)41/h1-12,21-25,63H,13-20H2,(H,56,65)(H,66,67)(H2,57,60,74)(H2,58,59,61,62)
InChIKeyNLAVBDAWBSQNAJ-UHFFFAOYSA-N
MW1072.39 g/mol
LogP9.46
Rot. Bonds22

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

5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 118860815) has the molecular formula C48H40ClF6N7O11S and a molecular weight of 1072.39 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID118860815
Molecular FormulaC48H40ClF6N7O11S
Molecular Weight1072.39 g/mol
Exact Mass1071.21
IUPAC Name5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NCCOCCOCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1ccc(Nc2ncc(Cl)c(Nc3ccc(OC(F)(F)F)cc3)n2)c(OC(F)(F)F)c1
InChIInChI=1S/C48H40ClF6N7O11S/c49-36-25-58-45(62-42(36)59-27-2-7-31(8-3-27)72-47(50,51)52)61-37-12-1-26(21-40(37)73-48(53,54)55)43(65)56-13-15-68-17-19-70-20-18-69-16-14-57-46(74)60-28-4-9-32(35(22-28)44(66)67)41-33-10-5-29(63)23-38(33)71-39-24-30(64)6-11-34(39)41/h1-12,21-25,63H,13-20H2,(H,56,65)(H,66,67)(H2,57,60,74)(H2,58,59,61,62)
InChIKeyNLAVBDAWBSQNAJ-UHFFFAOYSA-N
XLogP9.46
TPSA236.89 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001072.39
LogP ≤ 59.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 118860815) is 5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(NCCOCCOCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1ccc(Nc2ncc(Cl)c(Nc3ccc(OC(F)(F)F)cc3)n2)c(OC(F)(F)F)c1.
What is the InChIKey of 5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is NLAVBDAWBSQNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40ClF6N7O11S/c49-36-25-58-45(62-42(36)59-27-2-7-31(8-3-27)72-47(50,51)52)61-37-12-1-26(21-40(37)73-48(53,54)55)43(65)56-13-15-68-17-19-70-20-18-69-16-14-57-46(74)60-28-4-9-32(35(22-28)44(66)67)41-33-10-5-29(63)23-38(33)71-39-24-30(64)6-11-34(39)41/h1-12,21-25,63H,13-20H2,(H,56,65)(H,66,67)(H2,57,60,74)(H2,58,59,61,62).
What are the key properties of 5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1072.39 g/mol, XLogP of 9.46, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[2-[[4-[[5-chloro-4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-(trifluoromethoxy)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 118860815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).