[3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone

C22H17F2N3O3S — CID 51048448

IUPAC[3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc(-c4cccnc4)cc(C(F)F)c3c2N)cc1OC
InChIInChI=1S/C22H17F2N3O3S/c1-29-15-6-5-11(8-16(15)30-2)19(28)20-18(25)17-13(21(23)24)9-14(27-22(17)31-20)12-4-3-7-26-10-12/h3-10,21H,25H2,1-2H3
InChIKeyMAHWRIAGSUYAOL-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.13
Rot. Bonds6

About [3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone

[3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 51048448) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is [3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID51048448
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC Name[3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc(-c4cccnc4)cc(C(F)F)c3c2N)cc1OC
InChIInChI=1S/C22H17F2N3O3S/c1-29-15-6-5-11(8-16(15)30-2)19(28)20-18(25)17-13(21(23)24)9-14(27-22(17)31-20)12-4-3-7-26-10-12/h3-10,21H,25H2,1-2H3
InChIKeyMAHWRIAGSUYAOL-UHFFFAOYSA-N
XLogP5.13
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone (CID 51048448) is [3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2sc3nc(-c4cccnc4)cc(C(F)F)c3c2N)cc1OC.
What is the InChIKey of [3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is MAHWRIAGSUYAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c1-29-15-6-5-11(8-16(15)30-2)19(28)20-18(25)17-13(21(23)24)9-14(27-22(17)31-20)12-4-3-7-26-10-12/h3-10,21H,25H2,1-2H3.
What are the key properties of [3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
[3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 441.46 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(difluoromethyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 51048448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).