3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C21H19NO4S2 — CID 53032354

IUPAC3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1cccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)c1
InChIInChI=1S/C21H19NO4S2/c1-2-26-15-8-6-7-14(11-15)17-12-19(23)22-20-18(13-27-21(17)20)28(24,25)16-9-4-3-5-10-16/h3-11,13,17H,2,12H2,1H3,(H,22,23)
InChIKeyXFULHXWSDGOFCC-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.45
Rot. Bonds5

About 3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53032354) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID53032354
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1cccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)c1
InChIInChI=1S/C21H19NO4S2/c1-2-26-15-8-6-7-14(11-15)17-12-19(23)22-20-18(13-27-21(17)20)28(24,25)16-9-4-3-5-10-16/h3-11,13,17H,2,12H2,1H3,(H,22,23)
InChIKeyXFULHXWSDGOFCC-UHFFFAOYSA-N
XLogP4.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53032354) is 3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1cccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)c1.
What is the InChIKey of 3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is XFULHXWSDGOFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-2-26-15-8-6-7-14(11-15)17-12-19(23)22-20-18(13-27-21(17)20)28(24,25)16-9-4-3-5-10-16/h3-11,13,17H,2,12H2,1H3,(H,22,23).
What are the key properties of 3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 413.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53032354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).