[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C22H14F3N3O3S — CID 1086504

IUPAC[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNc1c(C(=O)c2ccc3c(c2)OCCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H14F3N3O3S/c23-22(24,25)13-10-14(11-3-5-27-6-4-11)28-21-17(13)18(26)20(32-21)19(29)12-1-2-15-16(9-12)31-8-7-30-15/h1-6,9-10H,7-8,26H2
InChIKeyIIGYWPIOFPWSRY-UHFFFAOYSA-N
MW457.43 g/mol
LogP4.96
Rot. Bonds3

About [3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 1086504) has the molecular formula C22H14F3N3O3S and a molecular weight of 457.43 g/mol. Its IUPAC name is [3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID1086504
Molecular FormulaC22H14F3N3O3S
Molecular Weight457.43 g/mol
Exact Mass457.07
IUPAC Name[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNc1c(C(=O)c2ccc3c(c2)OCCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H14F3N3O3S/c23-22(24,25)13-10-14(11-3-5-27-6-4-11)28-21-17(13)18(26)20(32-21)19(29)12-1-2-15-16(9-12)31-8-7-30-15/h1-6,9-10H,7-8,26H2
InChIKeyIIGYWPIOFPWSRY-UHFFFAOYSA-N
XLogP4.96
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 1086504) is [3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is Nc1c(C(=O)c2ccc3c(c2)OCCO3)sc2nc(-c3ccncc3)cc(C(F)(F)F)c12.
What is the InChIKey of [3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is IIGYWPIOFPWSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O3S/c23-22(24,25)13-10-14(11-3-5-27-6-4-11)28-21-17(13)18(26)20(32-21)19(29)12-1-2-15-16(9-12)31-8-7-30-15/h1-6,9-10H,7-8,26H2.
What are the key properties of [3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 457.43 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-pyridin-4-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 1086504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).