benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate

C24H19F3N2O3S — CID 138593879

IUPACbenzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C(F)(F)F)=C(C(=O)OCc2ccccc2)C1c1csc2ncccc12
InChIInChI=1S/C24H19F3N2O3S/c1-13-18(14(2)30)19(17-12-33-22-16(17)9-6-10-28-22)20(21(29-13)24(25,26)27)23(31)32-11-15-7-4-3-5-8-15/h3-10,12,19,29H,11H2,1-2H3
InChIKeyQLKGPJOAPSKOPC-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.41
Rot. Bonds5

About benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate

benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593879) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID138593879
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Namebenzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C(F)(F)F)=C(C(=O)OCc2ccccc2)C1c1csc2ncccc12
InChIInChI=1S/C24H19F3N2O3S/c1-13-18(14(2)30)19(17-12-33-22-16(17)9-6-10-28-22)20(21(29-13)24(25,26)27)23(31)32-11-15-7-4-3-5-8-15/h3-10,12,19,29H,11H2,1-2H3
InChIKeyQLKGPJOAPSKOPC-UHFFFAOYSA-N
XLogP5.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate (CID 138593879) is benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(C(F)(F)F)=C(C(=O)OCc2ccccc2)C1c1csc2ncccc12.
What is the InChIKey of benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is QLKGPJOAPSKOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c1-13-18(14(2)30)19(17-12-33-22-16(17)9-6-10-28-22)20(21(29-13)24(25,26)27)23(31)32-11-15-7-4-3-5-8-15/h3-10,12,19,29H,11H2,1-2H3.
What are the key properties of benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 472.49 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-acetyl-6-methyl-4-thieno[2,3-b]pyridin-3-yl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).