propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate

C22H24F6N2O2S — CID 58926718

IUPACpropan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate
SMILESCCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2sccc2N1C(=O)OC(C)C
InChIInChI=1S/C22H24F6N2O2S/c1-4-16-10-17(19-18(5-6-33-19)30(16)20(31)32-12(2)3)29-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h5-9,12,16-17,29H,4,10-11H2,1-3H3
InChIKeyHUIIETPXPUSSKP-UHFFFAOYSA-N
MW494.50 g/mol
LogP7.15
Rot. Bonds5

About propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate

propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate (PubChem CID 58926718) has the molecular formula C22H24F6N2O2S and a molecular weight of 494.50 g/mol. Its IUPAC name is propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate
PubChem CID58926718
Molecular FormulaC22H24F6N2O2S
Molecular Weight494.50 g/mol
Exact Mass494.15
IUPAC Namepropan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate
SMILESCCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2sccc2N1C(=O)OC(C)C
InChIInChI=1S/C22H24F6N2O2S/c1-4-16-10-17(19-18(5-6-33-19)30(16)20(31)32-12(2)3)29-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h5-9,12,16-17,29H,4,10-11H2,1-3H3
InChIKeyHUIIETPXPUSSKP-UHFFFAOYSA-N
XLogP7.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?
The IUPAC name of propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate (CID 58926718) is propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate.
What is the SMILES notation for propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate is CCC1CC(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2sccc2N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?
The InChIKey is HUIIETPXPUSSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N2O2S/c1-4-16-10-17(19-18(5-6-33-19)30(16)20(31)32-12(2)3)29-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h5-9,12,16-17,29H,4,10-11H2,1-3H3.
What are the key properties of propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate?
propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate has a molecular weight of 494.50 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-ethyl-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 58926718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).