sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate

C19H26N3NaO3S — CID 58119829

IUPACsodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate
SMILES[2H]C([2H])([2H])C(C)n1c(=O)c(C(=O)NCCCN2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([O-])c2ccsc21.[Na+]
InChIInChI=1S/C19H27N3O3S.Na/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21;/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24);/q;+1/p-1/i1D3,3D2,4D2,5D2,9D2,10D2;
InChIKeyKHQCXBWWZZFUED-OUEMKCEYSA-M
MW412.57 g/mol
LogP-0.67
Rot. Bonds7

About sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate

sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate (PubChem CID 58119829) has the molecular formula C19H26N3NaO3S and a molecular weight of 412.57 g/mol. Its IUPAC name is sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate.

Molecular Properties

Compound Namesodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate
PubChem CID58119829
Molecular FormulaC19H26N3NaO3S
Molecular Weight412.57 g/mol
Exact Mass412.24
IUPAC Namesodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate
SMILES[2H]C([2H])([2H])C(C)n1c(=O)c(C(=O)NCCCN2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([O-])c2ccsc21.[Na+]
InChIInChI=1S/C19H27N3O3S.Na/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21;/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24);/q;+1/p-1/i1D3,3D2,4D2,5D2,9D2,10D2;
InChIKeyKHQCXBWWZZFUED-OUEMKCEYSA-M
XLogP-0.67
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate with MolForge

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Related Compounds

VRX 03011 Potassium salt
CID 66863218
potassium 3-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-2-oxo-1-(1,1,1,2-tetradeuteriopropan-2-yl)thieno[3,4-b]pyridin-4-olate
CID 58119878
potassium 4-oxo-5-(3-piperidin-1-ylpropylcarbamoyl)-7-propan-2-ylthieno[2,3-b]pyridin-6-olate
CID 42615921
4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;hydrochloride
CID 54749196
but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
CID 67316487
(Z)-but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;methane
CID 160756968
potassium 6-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl-deuteriocarbamoyl]-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-7-olate
CID 50992258
4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 160641421
4-hydroxy-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-7-[1-[6-oxo-7-propan-2-yl-5-[3-[4-(trifluoromethyl)piperidin-1-yl]propylcarbamoyl]thieno[2,3-b]pyridin-4-yl]oxypropan-2-yl]thieno[2,3-b]pyridine-5-carboxamide
CID 143153524
4-hydroxy-6-oxo-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxylic acid
CID 141140928
N-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propyl]-N,5,6,7,8-pentadeuterio-4-deuteriooxy-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-oxoquinoline-3-carboxamide
CID 50991987
potassium 6-[[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-deuteriopropyl]-deuteriocarbamoyl]-5-oxo-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-triazolo[4,5-b]pyridin-7-olate
CID 58119887

Frequently Asked Questions

What is the IUPAC name of sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate?
The IUPAC name of sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate (CID 58119829) is sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate.
What is the SMILES notation for sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate?
The canonical SMILES for sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate is [2H]C([2H])([2H])C(C)n1c(=O)c(C(=O)NCCCN2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([O-])c2ccsc21.[Na+].
What is the InChIKey of sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate?
The InChIKey is KHQCXBWWZZFUED-OUEMKCEYSA-M. The full InChI is InChI=1S/C19H27N3O3S.Na/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21;/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24);/q;+1/p-1/i1D3,3D2,4D2,5D2,9D2,10D2;.
What are the key properties of sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate?
sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate has a molecular weight of 412.57 g/mol, XLogP of -0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)propylcarbamoyl]-6-oxo-7-(1,1,1-trideuteriopropan-2-yl)thieno[2,3-b]pyridin-4-olate is sourced from PubChem (CID 58119829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).