7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one

C21H17F2N3O2S2 — CID 155458390

IUPAC7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one
SMILESCCSNc1cnc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccsc23)c1
InChIInChI=1S/C21H17F2N3O2S2/c1-3-30-25-13-9-15(16-11-26(2)21(27)14-6-7-29-19(14)16)20(24-10-13)28-18-5-4-12(22)8-17(18)23/h4-11,25H,3H2,1-2H3
InChIKeyLWUSLAIEPHIYFX-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.81
Rot. Bonds6

About 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one

7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one (PubChem CID 155458390) has the molecular formula C21H17F2N3O2S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one
PubChem CID155458390
Molecular FormulaC21H17F2N3O2S2
Molecular Weight445.52 g/mol
Exact Mass445.07
IUPAC Name7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one
SMILESCCSNc1cnc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccsc23)c1
InChIInChI=1S/C21H17F2N3O2S2/c1-3-30-25-13-9-15(16-11-26(2)21(27)14-6-7-29-19(14)16)20(24-10-13)28-18-5-4-12(22)8-17(18)23/h4-11,25H,3H2,1-2H3
InChIKeyLWUSLAIEPHIYFX-UHFFFAOYSA-N
XLogP5.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155572063
7-[2-(2,4-difluorophenoxy)-5-(2-fluoropropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155457710
7-[2-(2,4-difluorophenoxy)-5-(2-isocyanopropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155760446
2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one
CID 155572047
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512360
5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one
CID 134512231
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
[4-[5-amino-2-(2,4-difluorophenoxy)-3-pyridinyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
CID 146323049
7-[2-[(3,5-difluoro-4-pyridinyl)oxy]-5-(2-hydroxypropan-2-yl)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155457566
1-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(2,4,6-trifluorophenoxy)phenyl]cyclopropane-1-carbonitrile
CID 155457870
N-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(4-methylphenoxy)phenyl]ethanesulfonamide
CID 170335458
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one (CID 155458390) is 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one is CCSNc1cnc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3ccsc23)c1.
What is the InChIKey of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one?
The InChIKey is LWUSLAIEPHIYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S2/c1-3-30-25-13-9-15(16-11-26(2)21(27)14-6-7-29-19(14)16)20(24-10-13)28-18-5-4-12(22)8-17(18)23/h4-11,25H,3H2,1-2H3.
What are the key properties of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one?
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one has a molecular weight of 445.52 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 155458390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).