methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

C22H21F3N4O3S — CID 44776931

IUPACmethyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)Nc4ccccc4)CC3)nc12
InChIInChI=1S/C22H21F3N4O3S/c1-32-21(31)15-13-33-20-16(22(23,24)25)11-17(27-19(15)20)29-9-7-28(8-10-29)12-18(30)26-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,26,30)
InChIKeyKUFFVYWBCYVQAE-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.86
Rot. Bonds5

About methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 44776931) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
PubChem CID44776931
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Namemethyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)Nc4ccccc4)CC3)nc12
InChIInChI=1S/C22H21F3N4O3S/c1-32-21(31)15-13-33-20-16(22(23,24)25)11-17(27-19(15)20)29-9-7-28(8-10-29)12-18(30)26-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,26,30)
InChIKeyKUFFVYWBCYVQAE-UHFFFAOYSA-N
XLogP3.86
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate (CID 44776931) is methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)Nc4ccccc4)CC3)nc12.
What is the InChIKey of methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
The InChIKey is KUFFVYWBCYVQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-32-21(31)15-13-33-20-16(22(23,24)25)11-17(27-19(15)20)29-9-7-28(8-10-29)12-18(30)26-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,26,30).
What are the key properties of methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate?
methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 44776931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).