lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide

C77H80Br2ClLiN5NaO16S5 — CID 160546945

IUPAClithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide
SMILESCOC(=O)c1ccc(SCc2ccccc2C)o1.COC(=O)c1ccc([N+](=O)[O-])o1.Cc1ccccc1CS.Cc1ccccc1CSc1ccc(C(=O)Cl)o1.Cc1ccccc1CSc1ccc(C(=O)O)o1.Cc1ccccc1CSc1ccc(C(=O)n2nc(C)c(Br)c2C)o1.[H-].[H]/N=C(C)/C(Br)=C(/C)N.[Li+].[Na+].[OH-]
InChIInChI=1S/C18H17BrN2O2S.C14H14O3S.C13H11ClO2S.C13H12O3S.C8H10S.C6H5NO5.C5H9BrN2.Li.Na.H2O.H/c1-11-6-4-5-7-14(11)10-24-16-9-8-15(23-16)18(22)21-13(3)17(19)12(2)20-21;1-10-5-3-4-6-11(10)9-18-13-8-7-12(17-13)14(15)16-2;2*1-9-4-2-3-5-10(9)8-17-12-7-6-11(16-12)13(14)15;1-7-4-2-3-5-8(7)6-9;1-11-6(8)4-2-3-5(12-4)7(9)10;1-3(7)5(6)4(2)8;;;;/h4-9H,10H2,1-3H3;3-8H,9H2,1-2H3;2-7H,8H2,1H3;2-7H,8H2,1H3,(H,14,15);2-5,9H,6H2,1H3;2-3H,1H3;7H,8H2,1-2H3;;;1H2;/q;;;;;;;2*+1;;-1/p-1/b;;;;;;5-4+,7-3+;;;;
InChIKeySFQGKICCLBEODE-LDLIOHEUSA-M
MW1717.03 g/mol
LogP15.60
Rot. Bonds20

About lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide

lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide (PubChem CID 160546945) has the molecular formula C77H80Br2ClLiN5NaO16S5 and a molecular weight of 1717.03 g/mol. Its IUPAC name is lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide
PubChem CID160546945
Molecular FormulaC77H80Br2ClLiN5NaO16S5
Molecular Weight1717.03 g/mol
Exact Mass1713.23
IUPAC Namelithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide
SMILESCOC(=O)c1ccc(SCc2ccccc2C)o1.COC(=O)c1ccc([N+](=O)[O-])o1.Cc1ccccc1CS.Cc1ccccc1CSc1ccc(C(=O)Cl)o1.Cc1ccccc1CSc1ccc(C(=O)O)o1.Cc1ccccc1CSc1ccc(C(=O)n2nc(C)c(Br)c2C)o1.[H-].[H]/N=C(C)/C(Br)=C(/C)N.[Li+].[Na+].[OH-]
InChIInChI=1S/C18H17BrN2O2S.C14H14O3S.C13H11ClO2S.C13H12O3S.C8H10S.C6H5NO5.C5H9BrN2.Li.Na.H2O.H/c1-11-6-4-5-7-14(11)10-24-16-9-8-15(23-16)18(22)21-13(3)17(19)12(2)20-21;1-10-5-3-4-6-11(10)9-18-13-8-7-12(17-13)14(15)16-2;2*1-9-4-2-3-5-10(9)8-17-12-7-6-11(16-12)13(14)15;1-7-4-2-3-5-8(7)6-9;1-11-6(8)4-2-3-5(12-4)7(9)10;1-3(7)5(6)4(2)8;;;;/h4-9H,10H2,1-3H3;3-8H,9H2,1-2H3;2-7H,8H2,1H3;2-7H,8H2,1H3,(H,14,15);2-5,9H,6H2,1H3;2-3H,1H3;7H,8H2,1-2H3;;;1H2;/q;;;;;;;2*+1;;-1/p-1/b;;;;;;5-4+,7-3+;;;;
InChIKeySFQGKICCLBEODE-LDLIOHEUSA-M
XLogP15.60
TPSA330.57 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.03
LogP ≤ 515.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide?
The IUPAC name of lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide (CID 160546945) is lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide?
The canonical SMILES for lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide is COC(=O)c1ccc(SCc2ccccc2C)o1.COC(=O)c1ccc([N+](=O)[O-])o1.Cc1ccccc1CS.Cc1ccccc1CSc1ccc(C(=O)Cl)o1.Cc1ccccc1CSc1ccc(C(=O)O)o1.Cc1ccccc1CSc1ccc(C(=O)n2nc(C)c(Br)c2C)o1.[H-].[H]/N=C(C)/C(Br)=C(/C)N.[Li+].[Na+].[OH-].
What is the InChIKey of lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide?
The InChIKey is SFQGKICCLBEODE-LDLIOHEUSA-M. The full InChI is InChI=1S/C18H17BrN2O2S.C14H14O3S.C13H11ClO2S.C13H12O3S.C8H10S.C6H5NO5.C5H9BrN2.Li.Na.H2O.H/c1-11-6-4-5-7-14(11)10-24-16-9-8-15(23-16)18(22)21-13(3)17(19)12(2)20-21;1-10-5-3-4-6-11(10)9-18-13-8-7-12(17-13)14(15)16-2;2*1-9-4-2-3-5-10(9)8-17-12-7-6-11(16-12)13(14)15;1-7-4-2-3-5-8(7)6-9;1-11-6(8)4-2-3-5(12-4)7(9)10;1-3(7)5(6)4(2)8;;;;/h4-9H,10H2,1-3H3;3-8H,9H2,1-2H3;2-7H,8H2,1H3;2-7H,8H2,1H3,(H,14,15);2-5,9H,6H2,1H3;2-3H,1H3;7H,8H2,1-2H3;;;1H2;/q;;;;;;;2*+1;;-1/p-1/b;;;;;;5-4+,7-3+;;;;.
What are the key properties of lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide?
lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide has a molecular weight of 1717.03 g/mol, XLogP of 15.60, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide is sourced from PubChem (CID 160546945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).