CID 70226086

C25H25LiN3O3S — CID 70226086

IUPAC—
SMILESCSCC[C@H](NC(=O)c1ccc(C=Cc2cnccn2)cc1-c1ccccc1C)C(=O)O.[Li]
InChIInChI=1S/C25H25N3O3S.Li/c1-17-5-3-4-6-20(17)22-15-18(7-9-19-16-26-12-13-27-19)8-10-21(22)24(29)28-23(25(30)31)11-14-32-2;/h3-10,12-13,15-16,23H,11,14H2,1-2H3,(H,28,29)(H,30,31);/t23-;/m0./s1
InChIKeyICSJTAGFYVYAQO-BQAIUKQQSA-N
MW454.50 g/mol
LogP4.18
Rot. Bonds9

About CID 70226086

CID 70226086 (PubChem CID 70226086) has the molecular formula C25H25LiN3O3S and a molecular weight of 454.50 g/mol.

Molecular Properties

Compound NameCID 70226086
PubChem CID70226086
Molecular FormulaC25H25LiN3O3S
Molecular Weight454.50 g/mol
Exact Mass454.18
IUPAC Name—
SMILESCSCC[C@H](NC(=O)c1ccc(C=Cc2cnccn2)cc1-c1ccccc1C)C(=O)O.[Li]
InChIInChI=1S/C25H25N3O3S.Li/c1-17-5-3-4-6-20(17)22-15-18(7-9-19-16-26-12-13-27-19)8-10-21(22)24(29)28-23(25(30)31)11-14-32-2;/h3-10,12-13,15-16,23H,11,14H2,1-2H3,(H,28,29)(H,30,31);/t23-;/m0./s1
InChIKeyICSJTAGFYVYAQO-BQAIUKQQSA-N
XLogP4.18
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224937
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926518
sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 23700523
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649007
2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648697
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001455
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
2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70142784
(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227692
2-[[4-[2-[4-(2-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70228665

Frequently Asked Questions

What is the IUPAC name of CID 70226086?
The IUPAC name of CID 70226086 (CID 70226086) is not available.
What is the SMILES notation for CID 70226086?
The canonical SMILES for CID 70226086 is CSCC[C@H](NC(=O)c1ccc(C=Cc2cnccn2)cc1-c1ccccc1C)C(=O)O.[Li].
What is the InChIKey of CID 70226086?
The InChIKey is ICSJTAGFYVYAQO-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H25N3O3S.Li/c1-17-5-3-4-6-20(17)22-15-18(7-9-19-16-26-12-13-27-19)8-10-21(22)24(29)28-23(25(30)31)11-14-32-2;/h3-10,12-13,15-16,23H,11,14H2,1-2H3,(H,28,29)(H,30,31);/t23-;/m0./s1.
What are the key properties of CID 70226086?
CID 70226086 has a molecular weight of 454.50 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70226086 is sourced from PubChem (CID 70226086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).