sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile

C137H108N13NaO11S4 — CID 159598328

IUPACsodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile
SMILESC.CC(C)(C(=O)O)c1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1.CC(C)(Cc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O.CC(C)(Sc1ccc2cnnc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CC(CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.CC(CC(=O)[O-])c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.[2H]C([2H])([2H])C(C)(Cc1cc2c(-c3ccc(C#N)c4ccccc34)cncc2s1)C(C)=O.[Na+]
InChIInChI=1S/C24H18N2O2.C24H20N2OS.C23H17N3O2S.2C22H16N2O2S.C21H18N2O2.CH4.Na/c1-24(2,23(27)28)17-9-7-16-13-26-14-22(21(16)11-17)20-10-8-15(12-25)18-5-3-4-6-19(18)20;1-15(27)24(2,3)11-17-10-21-22(13-26-14-23(21)28-17)20-9-8-16(12-25)18-6-4-5-7-19(18)20;1-23(2,22(27)28)29-16-9-7-15-13-25-26-21(20(15)11-16)19-10-8-14(12-24)17-5-3-4-6-18(17)19;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;1-21(2,20(24)25)10-15-5-8-17-12-23-13-19(18(17)9-15)16-6-3-14(11-22)4-7-16;;/h3-11,13-14H,1-2H3,(H,27,28);4-10,13-14H,11H2,1-3H3;3-11,13H,1-2H3,(H,27,28);2*2-7,9,11-13H,8H2,1H3,(H,25,26);3-9,12-13H,10H2,1-2H3,(H,24,25);1H4;/q;;;;;;;+1/p-1/i;2D3;;;;;;
InChIKeyPDZQSTIBSCXMKX-QWWHSZMBSA-M
MW2266.73 g/mol
LogP28.58
Rot. Bonds24

About sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile

sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile (PubChem CID 159598328) has the molecular formula C137H108N13NaO11S4 and a molecular weight of 2266.73 g/mol. Its IUPAC name is sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Namesodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile
PubChem CID159598328
Molecular FormulaC137H108N13NaO11S4
Molecular Weight2266.73 g/mol
Exact Mass2264.73
IUPAC Namesodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile
SMILESC.CC(C)(C(=O)O)c1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1.CC(C)(Cc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O.CC(C)(Sc1ccc2cnnc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CC(CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.CC(CC(=O)[O-])c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.[2H]C([2H])([2H])C(C)(Cc1cc2c(-c3ccc(C#N)c4ccccc34)cncc2s1)C(C)=O.[Na+]
InChIInChI=1S/C24H18N2O2.C24H20N2OS.C23H17N3O2S.2C22H16N2O2S.C21H18N2O2.CH4.Na/c1-24(2,23(27)28)17-9-7-16-13-26-14-22(21(16)11-17)20-10-8-15(12-25)18-5-3-4-6-19(18)20;1-15(27)24(2,3)11-17-10-21-22(13-26-14-23(21)28-17)20-9-8-16(12-25)18-6-4-5-7-19(18)20;1-23(2,22(27)28)29-16-9-7-15-13-25-26-21(20(15)11-16)19-10-8-14(12-24)17-5-3-4-6-18(17)19;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;1-21(2,20(24)25)10-15-5-8-17-12-23-13-19(18(17)9-15)16-6-3-14(11-22)4-7-16;;/h3-11,13-14H,1-2H3,(H,27,28);4-10,13-14H,11H2,1-3H3;3-11,13H,1-2H3,(H,27,28);2*2-7,9,11-13H,8H2,1H3,(H,25,26);3-9,12-13H,10H2,1-2H3,(H,24,25);1H4;/q;;;;;;;+1/p-1/i;2D3;;;;;;
InChIKeyPDZQSTIBSCXMKX-QWWHSZMBSA-M
XLogP28.58
TPSA439.37 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002266.73
LogP ≤ 528.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile?
The IUPAC name of sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile (CID 159598328) is sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile?
The canonical SMILES for sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile is C.CC(C)(C(=O)O)c1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1.CC(C)(Cc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O.CC(C)(Sc1ccc2cnnc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O.CC(CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.CC(CC(=O)[O-])c1cc2cncc(-c3ccc(C#N)c4ccccc34)c2s1.[2H]C([2H])([2H])C(C)(Cc1cc2c(-c3ccc(C#N)c4ccccc34)cncc2s1)C(C)=O.[Na+].
What is the InChIKey of sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile?
The InChIKey is PDZQSTIBSCXMKX-QWWHSZMBSA-M. The full InChI is InChI=1S/C24H18N2O2.C24H20N2OS.C23H17N3O2S.2C22H16N2O2S.C21H18N2O2.CH4.Na/c1-24(2,23(27)28)17-9-7-16-13-26-14-22(21(16)11-17)20-10-8-15(12-25)18-5-3-4-6-19(18)20;1-15(27)24(2,3)11-17-10-21-22(13-26-14-23(21)28-17)20-9-8-16(12-25)18-6-4-5-7-19(18)20;1-23(2,22(27)28)29-16-9-7-15-13-25-26-21(20(15)11-16)19-10-8-14(12-24)17-5-3-4-6-18(17)19;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;1-21(2,20(24)25)10-15-5-8-17-12-23-13-19(18(17)9-15)16-6-3-14(11-22)4-7-16;;/h3-11,13-14H,1-2H3,(H,27,28);4-10,13-14H,11H2,1-3H3;3-11,13H,1-2H3,(H,27,28);2*2-7,9,11-13H,8H2,1H3,(H,25,26);3-9,12-13H,10H2,1-2H3,(H,24,25);1H4;/q;;;;;;;+1/p-1/i;2D3;;;;;;.
What are the key properties of sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile?
sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile has a molecular weight of 2266.73 g/mol, XLogP of 28.58, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2-methylpropanoic acid;2-[4-(4-cyanonaphthalen-1-yl)phthalazin-6-yl]sulfanyl-2-methylpropanoic acid;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoate;3-[7-(4-cyanonaphthalen-1-yl)thieno[3,2-c]pyridin-2-yl]butanoic acid;3-[4-(4-cyanophenyl)isoquinolin-6-yl]-2,2-dimethylpropanoic acid;methane;4-[2-[2-methyl-3-oxo-2-(trideuteriomethyl)butyl]thieno[2,3-c]pyridin-4-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 159598328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).