lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide

C67H55F2LiN6O17S2 — CID 161307655

IUPAClithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5cc(C(=O)O)ccc5o4)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5cc(C(=O)OC)ccc5o4)c3)cc12.[Li+].[OH-]
InChIInChI=1S/C34H28FN3O8S.C33H26FN3O8S.Li.H2O/c1-36-32(39)30-23-16-22(26(38(2)47(5,41)42)17-29(23)45-31(30)18-6-10-21(35)11-7-18)19-8-12-27(43-3)24(14-19)33-37-25-15-20(34(40)44-4)9-13-28(25)46-33;1-35-31(38)29-22-15-21(25(37(2)46(4,41)42)16-28(22)44-30(29)17-5-9-20(34)10-6-17)18-7-11-26(43-3)23(13-18)32-36-24-14-19(33(39)40)8-12-27(24)45-32;;/h6-17H,1-5H3,(H,36,39);5-16H,1-4H3,(H,35,38)(H,39,40);;1H2/q;;+1;/p-1
InChIKeyVILWIKPGUNLUAB-UHFFFAOYSA-M
MW1325.27 g/mol
LogP9.27
Rot. Bonds16

About lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide

lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide (PubChem CID 161307655) has the molecular formula C67H55F2LiN6O17S2 and a molecular weight of 1325.27 g/mol. Its IUPAC name is lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide
PubChem CID161307655
Molecular FormulaC67H55F2LiN6O17S2
Molecular Weight1325.27 g/mol
Exact Mass1324.32
IUPAC Namelithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5cc(C(=O)O)ccc5o4)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5cc(C(=O)OC)ccc5o4)c3)cc12.[Li+].[OH-]
InChIInChI=1S/C34H28FN3O8S.C33H26FN3O8S.Li.H2O/c1-36-32(39)30-23-16-22(26(38(2)47(5,41)42)17-29(23)45-31(30)18-6-10-21(35)11-7-18)19-8-12-27(43-3)24(14-19)33-37-25-15-20(34(40)44-4)9-13-28(25)46-33;1-35-31(38)29-22-15-21(25(37(2)46(4,41)42)16-28(22)44-30(29)17-5-9-20(34)10-6-17)18-7-11-26(43-3)23(13-18)32-36-24-14-19(33(39)40)8-12-27(24)45-32;;/h6-17H,1-5H3,(H,36,39);5-16H,1-4H3,(H,35,38)(H,39,40);;1H2/q;;+1;/p-1
InChIKeyVILWIKPGUNLUAB-UHFFFAOYSA-M
XLogP9.27
TPSA323.36 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.27
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide with MolForge

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Related Compounds

2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-N-methyl-1,3-benzoxazole-5-carboxamide
CID 67395305
5-[3-(6-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465225
5-(3-ethynyl-4-methoxyphenyl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 88903244
5-[3-(4-fluoro-1-benzofuran-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123920045
5-[3,4-dimethoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53464896
5-[3-(7-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 88903261
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465078
2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509848
2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53378940
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-phenyl-3H-benzimidazol-5-yl)-1-benzofuran-3-carboxamide
CID 71509680
5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465076

Frequently Asked Questions

What is the IUPAC name of lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide?
The IUPAC name of lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide (CID 161307655) is lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide.
What is the SMILES notation for lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide?
The canonical SMILES for lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5cc(C(=O)O)ccc5o4)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5cc(C(=O)OC)ccc5o4)c3)cc12.[Li+].[OH-].
What is the InChIKey of lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide?
The InChIKey is VILWIKPGUNLUAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H28FN3O8S.C33H26FN3O8S.Li.H2O/c1-36-32(39)30-23-16-22(26(38(2)47(5,41)42)17-29(23)45-31(30)18-6-10-21(35)11-7-18)19-8-12-27(43-3)24(14-19)33-37-25-15-20(34(40)44-4)9-13-28(25)46-33;1-35-31(38)29-22-15-21(25(37(2)46(4,41)42)16-28(22)44-30(29)17-5-9-20(34)10-6-17)18-7-11-26(43-3)23(13-18)32-36-24-14-19(33(39)40)8-12-27(24)45-32;;/h6-17H,1-5H3,(H,36,39);5-16H,1-4H3,(H,35,38)(H,39,40);;1H2/q;;+1;/p-1.
What are the key properties of lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide?
lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide has a molecular weight of 1325.27 g/mol, XLogP of 9.27, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylic acid;methyl 2-[5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2-methoxyphenyl]-1,3-benzoxazole-5-carboxylate;hydroxide is sourced from PubChem (CID 161307655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).