pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

C23H21N3O3S — CID 138595287

IUPACpyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccncc2)C1c1csc2ncccc12
InChIInChI=1S/C23H21N3O3S/c1-13-19(15(3)27)21(18-12-30-22-17(18)5-4-8-25-22)20(14(2)26-13)23(28)29-11-16-6-9-24-10-7-16/h4-10,12,21,26H,11H2,1-3H3
InChIKeyLYNQTBCXASAUBX-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.26
Rot. Bonds5

About pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138595287) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID138595287
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Namepyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccncc2)C1c1csc2ncccc12
InChIInChI=1S/C23H21N3O3S/c1-13-19(15(3)27)21(18-12-30-22-17(18)5-4-8-25-22)20(14(2)26-13)23(28)29-11-16-6-9-24-10-7-16/h4-10,12,21,26H,11H2,1-3H3
InChIKeyLYNQTBCXASAUBX-UHFFFAOYSA-N
XLogP4.26
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (CID 138595287) is pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccncc2)C1c1csc2ncccc12.
What is the InChIKey of pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LYNQTBCXASAUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-13-19(15(3)27)21(18-12-30-22-17(18)5-4-8-25-22)20(14(2)26-13)23(28)29-11-16-6-9-24-10-7-16/h4-10,12,21,26H,11H2,1-3H3.
What are the key properties of pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138595287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).