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

C16H11F3N2O2S — CID 4646357

IUPACmethyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C16H11F3N2O2S/c1-23-15(22)13-12(20)11-9(16(17,18)19)7-10(21-14(11)24-13)8-5-3-2-4-6-8/h2-7H,20H2,1H3
InChIKeyRXXFFXYTDCKZKD-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.35
Rot. Bonds2

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

methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 4646357) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID4646357
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Namemethyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C16H11F3N2O2S/c1-23-15(22)13-12(20)11-9(16(17,18)19)7-10(21-14(11)24-13)8-5-3-2-4-6-8/h2-7H,20H2,1H3
InChIKeyRXXFFXYTDCKZKD-UHFFFAOYSA-N
XLogP4.35
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 4646357) is methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N.
What is the InChIKey of methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is RXXFFXYTDCKZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c1-23-15(22)13-12(20)11-9(16(17,18)19)7-10(21-14(11)24-13)8-5-3-2-4-6-8/h2-7H,20H2,1H3.
What are the key properties of methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 4646357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).