1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

C30H20F6N6O3S2 — CID 167596221

IUPAC1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N.COC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C15H10F3N3O2S.C15H10F3N3OS/c1-23-14(22)12-11(19)10-8(15(16,17)18)5-9(21-13(10)24-12)7-3-2-4-20-6-7;1-7(22)13-12(19)11-9(15(16,17)18)5-10(21-14(11)23-13)8-3-2-4-20-6-8/h2-6H,19H2,1H3;2-6H,19H2,1H3
InChIKeyJCHQRWLWYZIJEF-UHFFFAOYSA-N
MW690.65 g/mol
LogP7.91
Rot. Bonds4

About 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 167596221) has the molecular formula C30H20F6N6O3S2 and a molecular weight of 690.65 g/mol. Its IUPAC name is 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID167596221
Molecular FormulaC30H20F6N6O3S2
Molecular Weight690.65 g/mol
Exact Mass690.09
IUPAC Name1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N.COC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C15H10F3N3O2S.C15H10F3N3OS/c1-23-14(22)12-11(19)10-8(15(16,17)18)5-9(21-13(10)24-12)7-3-2-4-20-6-7;1-7(22)13-12(19)11-9(15(16,17)18)5-10(21-14(11)23-13)8-3-2-4-20-6-8/h2-6H,19H2,1H3;2-6H,19H2,1H3
InChIKeyJCHQRWLWYZIJEF-UHFFFAOYSA-N
XLogP7.91
TPSA146.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

Ethyl 3-aminothieno[2,3-b]pyridine-2-carboxylate
CID 738459
Ethyl 3-amino-6-(pyridin-3-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 753891
Methyl 3-aminothieno(2,3-b)pyridine-2-carboxylate
CID 2820896
Methyl 3-(3-pyridin-2-ylsulfanylpropanoylamino)thieno[2,3-b]pyridine-2-carboxylate
CID 25261815
Ethyl 3-amino-6-(thiophen-2-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 1068108
Ethyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 1541585
methyl 3-(2,5-dimethyl-1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 16011742
Ethyl 3-amino-4-phenyl-6-(2-thienyl)thieno[2,3-b]pyridine-2-carboxylate
CID 1042523
Methyl 3-amino-4-(4-fluorophenyl)-6-(thiophen-2-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 1035631
Ethyl 3-amino-4-(4-fluorophenyl)-6-(thiophen-2-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 1041817
Methyl 3-amino-6-phenyl-4-(trifluoromethyl)thieno(2,3-B)pyridine-2-carboxylate
CID 4646357
ethyl 4-(dimethylamino)-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 1475671

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 167596221) is 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is CC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N.COC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N.
What is the InChIKey of 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is JCHQRWLWYZIJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2S.C15H10F3N3OS/c1-23-14(22)12-11(19)10-8(15(16,17)18)5-9(21-13(10)24-12)7-3-2-4-20-6-7;1-7(22)13-12(19)11-9(15(16,17)18)5-10(21-14(11)23-13)8-3-2-4-20-6-8/h2-6H,19H2,1H3;2-6H,19H2,1H3.
What are the key properties of 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 690.65 g/mol, XLogP of 7.91, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 167596221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).