but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide

C23H31N3O7S — CID 67316487

IUPACbut-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H27N3O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24);1-2H,(H,5,6)(H,7,8)
InChIKeyYZFMTXDZAYQIBO-UHFFFAOYSA-N
MW493.58 g/mol
LogP2.67
Rot. Bonds8

About but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide

but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide (PubChem CID 67316487) has the molecular formula C23H31N3O7S and a molecular weight of 493.58 g/mol. Its IUPAC name is but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
PubChem CID67316487
Molecular FormulaC23H31N3O7S
Molecular Weight493.58 g/mol
Exact Mass493.19
IUPAC Namebut-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H27N3O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24);1-2H,(H,5,6)(H,7,8)
InChIKeyYZFMTXDZAYQIBO-UHFFFAOYSA-N
XLogP2.67
TPSA149.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
VRX 03011 Potassium salt
CID 66863218
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-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide;hydrochloride
CID 54749196
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-[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
1-ethyl-4-hydroxy-2-oxo-N-(3-piperidin-1-ylpropyl)quinoline-3-carboxamide
CID 54683762
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
(Z)-4-oxo-4-(4-pyrrolidin-1-ylbutylamino)but-2-enoic acid
CID 82036763
4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61241160
(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid
CID 94229293
4-hydroxy-2-oxo-N-[3-(5-phenyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propyl]-1-propan-2-ylquinoline-3-carboxamide
CID 54730188

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 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) is but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide is CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2ccsc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is YZFMTXDZAYQIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide?
but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 493.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-hydroxy-6-oxo-N-(3-piperidin-1-ylpropyl)-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 67316487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).