lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide

C111H111BrLiN9O11S5 — CID 158319811

IUPAClithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide
SMILESC.C.C.C.C.C.CCOC(=O)CC(C)c1cc2cncc(Br)c2s1.CCOC(=O)C[C@@H](C)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.CCOC(=O)C[C@H](C)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.C[C@@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.C[C@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.[Li+].[OH-]
InChIInChI=1S/2C24H20N2O2S.2C22H16N2O2S.C13H14BrNO2S.6CH4.Li.H2O/c2*1-3-28-23(27)10-15(2)22-11-17-13-26-14-21(24(17)29-22)20-9-8-16(12-25)18-6-4-5-7-19(18)20;2*1-13(8-21(25)26)20-9-15-11-24-12-19(22(15)27-20)18-7-6-14(10-23)16-4-2-3-5-17(16)18;1-3-17-12(16)4-8(2)11-5-9-6-15-7-10(14)13(9)18-11;;;;;;;;/h2*4-9,11,13-15H,3,10H2,1-2H3;2*2-7,9,11-13H,8H2,1H3,(H,25,26);5-8H,3-4H2,1-2H3;6*1H4;;1H2/q;;;;;;;;;;;+1;/p-1/t2*15-;2*13-;;;;;;;;;/m1010........./s1
InChIKeyGOSAEOQPXKNJNQ-BGDZEGMCSA-M
MW1994.34 g/mol
LogP27.98
Rot. Bonds22

About lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide

lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide (PubChem CID 158319811) has the molecular formula C111H111BrLiN9O11S5 and a molecular weight of 1994.34 g/mol. Its IUPAC name is lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide.

Molecular Properties

Compound Namelithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide
PubChem CID158319811
Molecular FormulaC111H111BrLiN9O11S5
Molecular Weight1994.34 g/mol
Exact Mass1991.64
IUPAC Namelithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide
SMILESC.C.C.C.C.C.CCOC(=O)CC(C)c1cc2cncc(Br)c2s1.CCOC(=O)C[C@@H](C)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.CCOC(=O)C[C@H](C)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.C[C@@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.C[C@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.[Li+].[OH-]
InChIInChI=1S/2C24H20N2O2S.2C22H16N2O2S.C13H14BrNO2S.6CH4.Li.H2O/c2*1-3-28-23(27)10-15(2)22-11-17-13-26-14-21(24(17)29-22)20-9-8-16(12-25)18-6-4-5-7-19(18)20;2*1-13(8-21(25)26)20-9-15-11-24-12-19(22(15)27-20)18-7-6-14(10-23)16-4-2-3-5-17(16)18;1-3-17-12(16)4-8(2)11-5-9-6-15-7-10(14)13(9)18-11;;;;;;;;/h2*4-9,11,13-15H,3,10H2,1-2H3;2*2-7,9,11-13H,8H2,1H3,(H,25,26);5-8H,3-4H2,1-2H3;6*1H4;;1H2/q;;;;;;;;;;;+1;/p-1/t2*15-;2*13-;;;;;;;;;/m1010........./s1
InChIKeyGOSAEOQPXKNJNQ-BGDZEGMCSA-M
XLogP27.98
TPSA343.11 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.34
LogP ≤ 527.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide with MolForge

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Related Compounds

lithium;(2R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2-methylpropanoic acid;(2S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2-methylpropanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)-2-methylpropanoate;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)propanoate;ethyl (2R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2-methylpropanoate;ethyl (2S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2-methylpropanoate;hydroxide
CID 159214255
ethyl 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]-2-methylpropanoate
CID 122582158
4-[2-(2-hydroxyethyl)thieno[3,2-c]pyridin-7-yl]naphthalene-1-carbonitrile
CID 134220468
ethyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]butanoate;ethyl 3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]-3-hydroxybutanoate;ethyl 3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoate;methyl 3-[4-(4-cyanonaphthalen-1-yl)-1-benzothiophen-2-yl]-2,2-dimethylpropanoate;methyl 3-[4-[(2,6-dichlorophenyl)methyl]-1-benzothiophen-2-yl]-2,2-dimethylpropanoate
CID 159055520
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate
CID 122582211
ethyl 3-[4-(4-cyanonaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoate
CID 67058116
ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
CID 104505059
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
3-[7-(4-cyano-5,6-dihydronaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]propanoic acid
CID 145158173
5-[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]-1,2-dimethylimidazole-4-sulfonamide
CID 175353161
3-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid
CID 118902130

Frequently Asked Questions

What is the IUPAC name of lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide?
The IUPAC name of lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide (CID 158319811) is lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide.
What is the SMILES notation for lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide?
The canonical SMILES for lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide is C.C.C.C.C.C.CCOC(=O)CC(C)c1cc2cncc(Br)c2s1.CCOC(=O)C[C@@H](C)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.CCOC(=O)C[C@H](C)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.C[C@@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.C[C@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.[Li+].[OH-].
What is the InChIKey of lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide?
The InChIKey is GOSAEOQPXKNJNQ-BGDZEGMCSA-M. The full InChI is InChI=1S/2C24H20N2O2S.2C22H16N2O2S.C13H14BrNO2S.6CH4.Li.H2O/c2*1-3-28-23(27)10-15(2)22-11-17-13-26-14-21(24(17)29-22)20-9-8-16(12-25)18-6-4-5-7-19(18)20;2*1-13(8-21(25)26)20-9-15-11-24-12-19(22(15)27-20)18-7-6-14(10-23)16-4-2-3-5-17(16)18;1-3-17-12(16)4-8(2)11-5-9-6-15-7-10(14)13(9)18-11;;;;;;;;/h2*4-9,11,13-15H,3,10H2,1-2H3;2*2-7,9,11-13H,8H2,1H3,(H,25,26);5-8H,3-4H2,1-2H3;6*1H4;;1H2/q;;;;;;;;;;;+1;/p-1/t2*15-;2*13-;;;;;;;;;/m1010........./s1.
What are the key properties of lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide?
lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide has a molecular weight of 1994.34 g/mol, XLogP of 27.98, 22 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;(3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;ethyl 3-(7-bromothieno[3,2-c]pyridin-2-yl)butanoate;ethyl (3R)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;ethyl (3S)-3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;methane;hydroxide is sourced from PubChem (CID 158319811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).