4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide

C23H18BrF3N2O3S2 — CID 53250391

IUPAC4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(-c2c(C)sc3nc(C)cc(NS(=O)(=O)c4ccc(Br)c(C(F)(F)F)c4)c23)c1
InChIInChI=1S/C23H18BrF3N2O3S2/c1-12-9-19(29-34(30,31)16-7-8-18(24)17(11-16)23(25,26)27)21-20(13(2)33-22(21)28-12)14-5-4-6-15(10-14)32-3/h4-11H,1-3H3,(H,28,29)
InChIKeyGQMRYPPXIIRQJF-UHFFFAOYSA-N
MW571.44 g/mol
LogP7.17
Rot. Bonds5

About 4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide

4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 53250391) has the molecular formula C23H18BrF3N2O3S2 and a molecular weight of 571.44 g/mol. Its IUPAC name is 4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID53250391
Molecular FormulaC23H18BrF3N2O3S2
Molecular Weight571.44 g/mol
Exact Mass569.99
IUPAC Name4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(-c2c(C)sc3nc(C)cc(NS(=O)(=O)c4ccc(Br)c(C(F)(F)F)c4)c23)c1
InChIInChI=1S/C23H18BrF3N2O3S2/c1-12-9-19(29-34(30,31)16-7-8-18(24)17(11-16)23(25,26)27)21-20(13(2)33-22(21)28-12)14-5-4-6-15(10-14)32-3/h4-11H,1-3H3,(H,28,29)
InChIKeyGQMRYPPXIIRQJF-UHFFFAOYSA-N
XLogP7.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.44
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 53250391) is 4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is COc1cccc(-c2c(C)sc3nc(C)cc(NS(=O)(=O)c4ccc(Br)c(C(F)(F)F)c4)c23)c1.
What is the InChIKey of 4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GQMRYPPXIIRQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N2O3S2/c1-12-9-19(29-34(30,31)16-7-8-18(24)17(11-16)23(25,26)27)21-20(13(2)33-22(21)28-12)14-5-4-6-15(10-14)32-3/h4-11H,1-3H3,(H,28,29).
What are the key properties of 4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 571.44 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3-methoxyphenyl)-2,6-dimethylthieno[2,3-b]pyridin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 53250391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).