lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C26H26ClLiN2O3S — CID 173224937

IUPAClithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(/C=C/c2cnccc2Cl)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C26H25ClN2O3S.Li.H/c1-17-5-3-4-6-20(17)22-15-18(7-9-19-16-28-13-11-23(19)27)8-10-21(22)25(30)29-24(26(31)32)12-14-33-2;;/h3-11,13,15-16,24H,12,14H2,1-2H3,(H,29,30)(H,31,32);;/q;+1;-1/b9-7+;;
InChIKeyKXZZLRSQBMUXMG-OJYIHNBOSA-N
MW488.97 g/mol
LogP2.93
Rot. Bonds9

About lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173224937) has the molecular formula C26H26ClLiN2O3S and a molecular weight of 488.97 g/mol. Its IUPAC name is lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namelithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
PubChem CID173224937
Molecular FormulaC26H26ClLiN2O3S
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Namelithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
SMILESCSCCC(NC(=O)c1ccc(/C=C/c2cnccc2Cl)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
InChIInChI=1S/C26H25ClN2O3S.Li.H/c1-17-5-3-4-6-20(17)22-15-18(7-9-19-16-28-13-11-23(19)27)8-10-21(22)25(30)29-24(26(31)32)12-14-33-2;;/h3-11,13,15-16,24H,12,14H2,1-2H3,(H,29,30)(H,31,32);;/q;+1;-1/b9-7+;;
InChIKeyKXZZLRSQBMUXMG-OJYIHNBOSA-N
XLogP2.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
CID 70226086
CID 70226086
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001455
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926518
2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648697
2-[[4-[2-[4-(2-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70228665
sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 23700523
2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70142784
2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001408
(2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953495
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
lithium;2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173282164

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The IUPAC name of lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173224937) is lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCCC(NC(=O)c1ccc(/C=C/c2cnccc2Cl)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].
What is the InChIKey of lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
The InChIKey is KXZZLRSQBMUXMG-OJYIHNBOSA-N. The full InChI is InChI=1S/C26H25ClN2O3S.Li.H/c1-17-5-3-4-6-20(17)22-15-18(7-9-19-16-28-13-11-23(19)27)8-10-21(22)25(30)29-24(26(31)32)12-14-33-2;;/h3-11,13,15-16,24H,12,14H2,1-2H3,(H,29,30)(H,31,32);;/q;+1;-1/b9-7+;;.
What are the key properties of lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?
lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 488.97 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173224937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).