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

C23H15F3N2O3S — CID 1005110

IUPAC[3-amino-6-phenyl-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(-c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H15F3N2O3S/c24-23(25,26)14-11-15(12-4-2-1-3-5-12)28-22-18(14)19(27)21(32-22)20(29)13-6-7-16-17(10-13)31-9-8-30-16/h1-7,10-11H,8-9,27H2
InChIKeyLTDZOELCHGOSBL-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.57
Rot. Bonds3

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

[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 1005110) has the molecular formula C23H15F3N2O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is [3-amino-6-phenyl-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-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID1005110
Molecular FormulaC23H15F3N2O3S
Molecular Weight456.45 g/mol
Exact Mass456.08
IUPAC Name[3-amino-6-phenyl-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(-c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H15F3N2O3S/c24-23(25,26)14-11-15(12-4-2-1-3-5-12)28-22-18(14)19(27)21(32-22)20(29)13-6-7-16-17(10-13)31-9-8-30-16/h1-7,10-11H,8-9,27H2
InChIKeyLTDZOELCHGOSBL-UHFFFAOYSA-N
XLogP5.57
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-phenyl-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-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 1005110) is [3-amino-6-phenyl-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-phenyl-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-phenyl-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(-c3ccccc3)cc(C(F)(F)F)c12.
What is the InChIKey of [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is LTDZOELCHGOSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O3S/c24-23(25,26)14-11-15(12-4-2-1-3-5-12)28-22-18(14)19(27)21(32-22)20(29)13-6-7-16-17(10-13)31-9-8-30-16/h1-7,10-11H,8-9,27H2.
What are the key properties of [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 456.45 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 1005110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).