1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone

C17H11F3N2O3S — CID 1086479

IUPAC1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C17H11F3N2O3S/c1-7(23)15-14(21)13-9(17(18,19)20)5-10(22-16(13)26-15)8-2-3-11-12(4-8)25-6-24-11/h2-5H,6,21H2,1H3
InChIKeyDSQACWZZVAMGNV-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.50
Rot. Bonds2

About 1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone

1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone (PubChem CID 1086479) has the molecular formula C17H11F3N2O3S and a molecular weight of 380.35 g/mol. Its IUPAC name is 1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone
PubChem CID1086479
Molecular FormulaC17H11F3N2O3S
Molecular Weight380.35 g/mol
Exact Mass380.04
IUPAC Name1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C17H11F3N2O3S/c1-7(23)15-14(21)13-9(17(18,19)20)5-10(22-16(13)26-15)8-2-3-11-12(4-8)25-6-24-11/h2-5H,6,21H2,1H3
InChIKeyDSQACWZZVAMGNV-UHFFFAOYSA-N
XLogP4.50
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone?
The IUPAC name of 1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone (CID 1086479) is 1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone is CC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c2c1N.
What is the InChIKey of 1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone?
The InChIKey is DSQACWZZVAMGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3S/c1-7(23)15-14(21)13-9(17(18,19)20)5-10(22-16(13)26-15)8-2-3-11-12(4-8)25-6-24-11/h2-5H,6,21H2,1H3.
What are the key properties of 1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone?
1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone has a molecular weight of 380.35 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone is sourced from PubChem (CID 1086479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).