methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

C16H17F3N2O3S — CID 3518212

IUPACmethyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(C(F)(F)F)cc(N3CC(C)OC(C)C3)nc2s1
InChIInChI=1S/C16H17F3N2O3S/c1-8-6-21(7-9(2)24-8)13-5-11(16(17,18)19)10-4-12(15(22)23-3)25-14(10)20-13/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXIGRMVDMQPQUAF-UHFFFAOYSA-N
MW374.38 g/mol
LogP3.72
Rot. Bonds2

About methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 3518212) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID3518212
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC Namemethyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(C(F)(F)F)cc(N3CC(C)OC(C)C3)nc2s1
InChIInChI=1S/C16H17F3N2O3S/c1-8-6-21(7-9(2)24-8)13-5-11(16(17,18)19)10-4-12(15(22)23-3)25-14(10)20-13/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXIGRMVDMQPQUAF-UHFFFAOYSA-N
XLogP3.72
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 3518212) is methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2c(C(F)(F)F)cc(N3CC(C)OC(C)C3)nc2s1.
What is the InChIKey of methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is XIGRMVDMQPQUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c1-8-6-21(7-9(2)24-8)13-5-11(16(17,18)19)10-4-12(15(22)23-3)25-14(10)20-13/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 374.38 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,6-dimethylmorpholin-4-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 3518212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).