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

C23H23NO6S2 — CID 53047352

IUPAC3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c(OC)c1OC
InChIInChI=1S/C23H23NO6S2/c1-13-5-7-14(8-6-13)32(26,27)18-12-31-23-16(11-19(25)24-20(18)23)15-9-10-17(28-2)22(30-4)21(15)29-3/h5-10,12,16H,11H2,1-4H3,(H,24,25)
InChIKeyIDFDYNGOPLDTKO-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.39
Rot. Bonds6

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

3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53047352) has the molecular formula C23H23NO6S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID53047352
Molecular FormulaC23H23NO6S2
Molecular Weight473.57 g/mol
Exact Mass473.10
IUPAC Name3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c(OC)c1OC
InChIInChI=1S/C23H23NO6S2/c1-13-5-7-14(8-6-13)32(26,27)18-12-31-23-16(11-19(25)24-20(18)23)15-9-10-17(28-2)22(30-4)21(15)29-3/h5-10,12,16H,11H2,1-4H3,(H,24,25)
InChIKeyIDFDYNGOPLDTKO-UHFFFAOYSA-N
XLogP4.39
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methylphenyl)sulfonyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047353
(7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061610
(7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061516
3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53003505
(7R)-3-(benzenesulfonyl)-7-(2-cyclopentyloxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061613
(7S)-7-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055221
(7R)-7-(4-methoxy-3-propan-2-yloxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061772
(7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055219
(7S)-7-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055235
(7R)-3-(4-chlorophenyl)sulfonyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061815
(7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061747
(7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061765

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53047352) is 3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c(OC)c1OC.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is IDFDYNGOPLDTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S2/c1-13-5-7-14(8-6-13)32(26,27)18-12-31-23-16(11-19(25)24-20(18)23)15-9-10-17(28-2)22(30-4)21(15)29-3/h5-10,12,16H,11H2,1-4H3,(H,24,25).
What are the key properties of 3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 473.57 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53047352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).