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

C21H12F3N3O3S — CID 1086537

IUPAC[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H12F3N3O3S/c22-21(23,24)12-7-13(11-2-1-5-26-8-11)27-20-16(12)17(25)19(31-20)18(28)10-3-4-14-15(6-10)30-9-29-14/h1-8H,9,25H2
InChIKeyWKKQZDPCJRTKSK-UHFFFAOYSA-N
MW443.41 g/mol
LogP4.92
Rot. Bonds3

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

[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 1086537) has the molecular formula C21H12F3N3O3S and a molecular weight of 443.41 g/mol. Its IUPAC name is [3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID1086537
Molecular FormulaC21H12F3N3O3S
Molecular Weight443.41 g/mol
Exact Mass443.06
IUPAC Name[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESNc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H12F3N3O3S/c22-21(23,24)12-7-13(11-2-1-5-26-8-11)27-20-16(12)17(25)19(31-20)18(28)10-3-4-14-15(6-10)30-9-29-14/h1-8H,9,25H2
InChIKeyWKKQZDPCJRTKSK-UHFFFAOYSA-N
XLogP4.92
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone (CID 1086537) is [3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone is Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12.
What is the InChIKey of [3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is WKKQZDPCJRTKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O3S/c22-21(23,24)12-7-13(11-2-1-5-26-8-11)27-20-16(12)17(25)19(31-20)18(28)10-3-4-14-15(6-10)30-9-29-14/h1-8H,9,25H2.
What are the key properties of [3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone?
[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 443.41 g/mol, XLogP of 4.92, 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-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 1086537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).