lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate

C31H28LiN3O4S — CID 20649007

IUPAClithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(/C=C/c2cnc(Oc3ccccc3)cn2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C31H29N3O4S.Li/c1-21-8-6-7-11-25(21)27-18-22(13-15-26(27)30(35)34-28(31(36)37)16-17-39-2)12-14-23-19-33-29(20-32-23)38-24-9-4-3-5-10-24;/h3-15,18-20,28H,16-17H2,1-2H3,(H,34,35)(H,36,37);/q;+1/p-1/b14-12+;
InChIKeyWABQWZVYMCFQJA-UNGNXWFZSA-M
MW545.59 g/mol
LogP2.02
Rot. Bonds11

About lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20649007) has the molecular formula C31H28LiN3O4S and a molecular weight of 545.59 g/mol. Its IUPAC name is lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namelithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20649007
Molecular FormulaC31H28LiN3O4S
Molecular Weight545.59 g/mol
Exact Mass545.20
IUPAC Namelithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(/C=C/c2cnc(Oc3ccccc3)cn2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
InChIInChI=1S/C31H29N3O4S.Li/c1-21-8-6-7-11-25(21)27-18-22(13-15-26(27)30(35)34-28(31(36)37)16-17-39-2)12-14-23-19-33-29(20-32-23)38-24-9-4-3-5-10-24;/h3-15,18-20,28H,16-17H2,1-2H3,(H,34,35)(H,36,37);/q;+1/p-1/b14-12+;
InChIKeyWABQWZVYMCFQJA-UNGNXWFZSA-M
XLogP2.02
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20623262
sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 23700523
CID 70226086
CID 70226086
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
(2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953495
2-[[4-[2-[4-(2-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70228665
lithium (2S)-2-[[4-(3-cyclohexylprop-1-enyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227621
lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224937
lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59926699
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001455
lithium 2-[[2-(2-methylphenyl)-4-[2-(3-phenylphenyl)ethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20648995

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 20649007) is lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(/C=C/c2cnc(Oc3ccccc3)cn2)cc1-c1ccccc1C)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is WABQWZVYMCFQJA-UNGNXWFZSA-M. The full InChI is InChI=1S/C31H29N3O4S.Li/c1-21-8-6-7-11-25(21)27-18-22(13-15-26(27)30(35)34-28(31(36)37)16-17-39-2)12-14-23-19-33-29(20-32-23)38-24-9-4-3-5-10-24;/h3-15,18-20,28H,16-17H2,1-2H3,(H,34,35)(H,36,37);/q;+1/p-1/b14-12+;.
What are the key properties of lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate?
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 545.59 g/mol, XLogP of 2.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20649007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).