lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C32H28ClLiN2O4S — CID 20623262

IUPAClithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(/C=C/c2ccc(Oc3ccccc3Cl)nc2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C32H29ClN2O4S.Li/c1-21-7-3-4-8-24(21)26-19-22(13-15-25(26)31(36)35-28(32(37)38)17-18-40-2)11-12-23-14-16-30(34-20-23)39-29-10-6-5-9-27(29)33;/h3-16,19-20,28H,17-18H2,1-2H3,(H,35,36)(H,37,38);/q;+1/p-1/b12-11+;
InChIKeyNJDRKNRDGLZOOX-CALJPSDSSA-M
MW579.05 g/mol
LogP3.28
Rot. Bonds11

About lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20623262) has the molecular formula C32H28ClLiN2O4S and a molecular weight of 579.05 g/mol. Its IUPAC name is lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20623262
Molecular FormulaC32H28ClLiN2O4S
Molecular Weight579.05 g/mol
Exact Mass578.16
IUPAC Namelithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(/C=C/c2ccc(Oc3ccccc3Cl)nc2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C32H29ClN2O4S.Li/c1-21-7-3-4-8-24(21)26-19-22(13-15-25(26)31(36)35-28(32(37)38)17-18-40-2)11-12-23-14-16-30(34-20-23)39-29-10-6-5-9-27(29)33;/h3-16,19-20,28H,17-18H2,1-2H3,(H,35,36)(H,37,38);/q;+1/p-1/b12-11+;
InChIKeyNJDRKNRDGLZOOX-CALJPSDSSA-M
XLogP3.28
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.05
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649007
2-[[4-[2-[4-(2-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70228665
lithium;(2S)-2-[[4-[2-[6-(2-chlorophenoxy)-3-pyridinyl]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224904
sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 23700523
lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224937
2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648697
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
lithium (2S)-2-[[4-(3-cyclohexylprop-1-enyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227621
lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70225190
lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948656
CID 70226086
CID 70226086
lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59926699

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20623262) is lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(/C=C/c2ccc(Oc3ccccc3Cl)nc2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is NJDRKNRDGLZOOX-CALJPSDSSA-M. The full InChI is InChI=1S/C32H29ClN2O4S.Li/c1-21-7-3-4-8-24(21)26-19-22(13-15-25(26)31(36)35-28(32(37)38)17-18-40-2)11-12-23-14-16-30(34-20-23)39-29-10-6-5-9-27(29)33;/h3-16,19-20,28H,17-18H2,1-2H3,(H,35,36)(H,37,38);/q;+1/p-1/b12-11+;.
What are the key properties of lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 579.05 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20623262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).