4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid

C21H18N4O3S — CID 46886023

IUPAC4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
SMILESCN(C)c1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4sccc43)nc2)cn1
InChIInChI=1S/C21H18N4O3S/c1-24(2)18-6-4-14(10-23-18)13-3-5-15(22-9-13)11-25-12-16(21(27)28)19(26)20-17(25)7-8-29-20/h3-10,12H,11H2,1-2H3,(H,27,28)
InChIKeyPNBINKNETGHVFJ-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.33
Rot. Bonds5

About 4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid

4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid (PubChem CID 46886023) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
PubChem CID46886023
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid
SMILESCN(C)c1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4sccc43)nc2)cn1
InChIInChI=1S/C21H18N4O3S/c1-24(2)18-6-4-14(10-23-18)13-3-5-15(22-9-13)11-25-12-16(21(27)28)19(26)20-17(25)7-8-29-20/h3-10,12H,11H2,1-2H3,(H,27,28)
InChIKeyPNBINKNETGHVFJ-UHFFFAOYSA-N
XLogP3.33
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid (CID 46886023) is 4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid is CN(C)c1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4sccc43)nc2)cn1.
What is the InChIKey of 4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
The InChIKey is PNBINKNETGHVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-24(2)18-6-4-14(10-23-18)13-3-5-15(22-9-13)11-25-12-16(21(27)28)19(26)20-17(25)7-8-29-20/h3-10,12H,11H2,1-2H3,(H,27,28).
What are the key properties of 4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid?
4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 406.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[6-(dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-7-oxothieno[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 46886023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).