7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C20H15F2NO3S2 — CID 53032411

IUPAC7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2c(F)cccc2F)cc1
InChIInChI=1S/C20H15F2NO3S2/c1-11-5-7-12(8-6-11)28(25,26)16-10-27-20-13(9-17(24)23-19(16)20)18-14(21)3-2-4-15(18)22/h2-8,10,13H,9H2,1H3,(H,23,24)
InChIKeyMJOYOYLPZYKYSZ-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.64
Rot. Bonds3

About 7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53032411) has the molecular formula C20H15F2NO3S2 and a molecular weight of 419.47 g/mol. Its IUPAC name is 7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID53032411
Molecular FormulaC20H15F2NO3S2
Molecular Weight419.47 g/mol
Exact Mass419.05
IUPAC Name7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2c(F)cccc2F)cc1
InChIInChI=1S/C20H15F2NO3S2/c1-11-5-7-12(8-6-11)28(25,26)16-10-27-20-13(9-17(24)23-19(16)20)18-14(21)3-2-4-15(18)22/h2-8,10,13H,9H2,1H3,(H,23,24)
InChIKeyMJOYOYLPZYKYSZ-UHFFFAOYSA-N
XLogP4.64
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53032411) is 7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is Cc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2c(F)cccc2F)cc1.
What is the InChIKey of 7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is MJOYOYLPZYKYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO3S2/c1-11-5-7-12(8-6-11)28(25,26)16-10-27-20-13(9-17(24)23-19(16)20)18-14(21)3-2-4-15(18)22/h2-8,10,13H,9H2,1H3,(H,23,24).
What are the key properties of 7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 419.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53032411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).