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

C20H16BrNO4S2 — CID 53047477

IUPAC7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2cccc(Br)c2)cc1
InChIInChI=1S/C20H16BrNO4S2/c1-26-14-5-7-15(8-6-14)28(24,25)17-11-27-20-16(10-18(23)22-19(17)20)12-3-2-4-13(21)9-12/h2-9,11,16H,10H2,1H3,(H,22,23)
InChIKeyXDUMIMCCTZMLFU-UHFFFAOYSA-N
MW478.39 g/mol
LogP4.83
Rot. Bonds4

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

7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53047477) has the molecular formula C20H16BrNO4S2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID53047477
Molecular FormulaC20H16BrNO4S2
Molecular Weight478.39 g/mol
Exact Mass476.97
IUPAC Name7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2cccc(Br)c2)cc1
InChIInChI=1S/C20H16BrNO4S2/c1-26-14-5-7-15(8-6-14)28(24,25)17-11-27-20-16(10-18(23)22-19(17)20)12-3-2-4-13(21)9-12/h2-9,11,16H,10H2,1H3,(H,22,23)
InChIKeyXDUMIMCCTZMLFU-UHFFFAOYSA-N
XLogP4.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-fluorophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53032431
(7S)-7-(3-fluorophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055305
(7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055219
(7S)-7-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061870
(7R)-3-(benzenesulfonyl)-7-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055136
(7S)-7-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055221
(7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055328
7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047450
(7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061881
4-[(7S)-3-(4-methoxyphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzonitrile
CID 95061968
(7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055281
(7S)-7-(2-fluorophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055303

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53047477) is 7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2cccc(Br)c2)cc1.
What is the InChIKey of 7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is XDUMIMCCTZMLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4S2/c1-26-14-5-7-15(8-6-14)28(24,25)17-11-27-20-16(10-18(23)22-19(17)20)12-3-2-4-13(21)9-12/h2-9,11,16H,10H2,1H3,(H,22,23).
What are the key properties of 7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 478.39 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53047477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).