3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C21H16F3N3OS2 — CID 3623168

IUPAC3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(NC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N)c1ccccc1
InChIInChI=1S/C21H16F3N3OS2/c1-11(12-6-3-2-4-7-12)26-19(28)18-17(25)16-13(21(22,23)24)10-14(27-20(16)30-18)15-8-5-9-29-15/h2-11H,25H2,1H3,(H,26,28)
InChIKeyMLZYQNHMGBVJDM-UHFFFAOYSA-N
MW447.51 g/mol
LogP6.12
Rot. Bonds4

About 3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 3623168) has the molecular formula C21H16F3N3OS2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID3623168
Molecular FormulaC21H16F3N3OS2
Molecular Weight447.51 g/mol
Exact Mass447.07
IUPAC Name3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCC(NC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N)c1ccccc1
InChIInChI=1S/C21H16F3N3OS2/c1-11(12-6-3-2-4-7-12)26-19(28)18-17(25)16-13(21(22,23)24)10-14(27-20(16)30-18)15-8-5-9-29-15/h2-11H,25H2,1H3,(H,26,28)
InChIKeyMLZYQNHMGBVJDM-UHFFFAOYSA-N
XLogP6.12
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 3623168) is 3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CC(NC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N)c1ccccc1.
What is the InChIKey of 3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MLZYQNHMGBVJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS2/c1-11(12-6-3-2-4-7-12)26-19(28)18-17(25)16-13(21(22,23)24)10-14(27-20(16)30-18)15-8-5-9-29-15/h2-11H,25H2,1H3,(H,26,28).
What are the key properties of 3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-phenylethyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 3623168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).