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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C111H111BrLiN9O11S5 |
| Molecular Weight | 1994.34 g/mol |
| Exact Mass | 1991.64 |
| IUPAC Name | 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 |
| SMILES | 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-] |
| InChI | 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 |
| InChIKey | GOSAEOQPXKNJNQ-BGDZEGMCSA-M |
| XLogP | 27.98 |
| TPSA | 343.11 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 138 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1994.34 |
| LogP ≤ 5 | 27.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158319811 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.