N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide

C30H30F3N3O5S2 — CID 155457752

IUPACN-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3cc(C(=O)N4CCCC(F)(F)C4)sc23)c1
InChIInChI=1S/C30H30F3N3O5S2/c1-5-43(39,40)34-20-7-8-24(41-26-17(2)11-19(31)12-18(26)3)21(13-20)23-15-35(4)28(37)22-14-25(42-27(22)23)29(38)36-10-6-9-30(32,33)16-36/h7-8,11-15,34H,5-6,9-10,16H2,1-4H3
InChIKeyDKURHDJVBVDYLR-UHFFFAOYSA-N
MW633.71 g/mol
LogP6.45
Rot. Bonds7

About N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide

N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide (PubChem CID 155457752) has the molecular formula C30H30F3N3O5S2 and a molecular weight of 633.71 g/mol. Its IUPAC name is N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide
PubChem CID155457752
Molecular FormulaC30H30F3N3O5S2
Molecular Weight633.71 g/mol
Exact Mass633.16
IUPAC NameN-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3cc(C(=O)N4CCCC(F)(F)C4)sc23)c1
InChIInChI=1S/C30H30F3N3O5S2/c1-5-43(39,40)34-20-7-8-24(41-26-17(2)11-19(31)12-18(26)3)21(13-20)23-15-35(4)28(37)22-14-25(42-27(22)23)29(38)36-10-6-9-30(32,33)16-36/h7-8,11-15,34H,5-6,9-10,16H2,1-4H3
InChIKeyDKURHDJVBVDYLR-UHFFFAOYSA-N
XLogP6.45
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-[2-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457548
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[5-methyl-2-(3-methyl-1,2-oxazol-5-yl)-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457801
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-[2-(5-methoxy-1,2-oxazol-3-yl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 155457846
4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpiperidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one
CID 170335083
4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(4-fluoro-4-methylpiperidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one
CID 170335095
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
N-[3-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)-4-(4-methylphenoxy)phenyl]ethanesulfonamide
CID 170335458
4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonylamino)phenyl]-N-ethyl-7-oxo-6-prop-2-enoylthieno[2,3-c]pyridine-2-carboxamide
CID 146575507
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146575937
4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one
CID 170335343

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide (CID 155457752) is N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3cc(C(=O)N4CCCC(F)(F)C4)sc23)c1.
What is the InChIKey of N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide?
The InChIKey is DKURHDJVBVDYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5S2/c1-5-43(39,40)34-20-7-8-24(41-26-17(2)11-19(31)12-18(26)3)21(13-20)23-15-35(4)28(37)22-14-25(42-27(22)23)29(38)36-10-6-9-30(32,33)16-36/h7-8,11-15,34H,5-6,9-10,16H2,1-4H3.
What are the key properties of N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide?
N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide has a molecular weight of 633.71 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,3-difluoropiperidine-1-carbonyl)-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]ethanesulfonamide is sourced from PubChem (CID 155457752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).