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

C22H21NO5S2 — CID 95061516

IUPAC(7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccccc3)csc21
InChIInChI=1S/C22H21NO5S2/c1-3-28-21-15(10-7-11-17(21)27-2)16-12-19(24)23-20-18(13-29-22(16)20)30(25,26)14-8-5-4-6-9-14/h4-11,13,16H,3,12H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyOYVVGZJYUNPQBO-INIZCTEOSA-N
MW443.55 g/mol
LogP4.46
Rot. Bonds6

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

(7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061516) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95061516
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Name(7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccccc3)csc21
InChIInChI=1S/C22H21NO5S2/c1-3-28-21-15(10-7-11-17(21)27-2)16-12-19(24)23-20-18(13-29-22(16)20)30(25,26)14-8-5-4-6-9-14/h4-11,13,16H,3,12H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyOYVVGZJYUNPQBO-INIZCTEOSA-N
XLogP4.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53003505
(7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061610
(7R)-3-(benzenesulfonyl)-7-(2-cyclopentyloxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061613
3-(benzenesulfonyl)-7-naphthalen-1-yl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047313
(7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061542
3-(4-methylphenyl)sulfonyl-7-(2,3,4-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047352
(7R)-3-(4-methoxyphenyl)sulfonyl-7-(2-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061924
3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53032354
(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086523
(7R)-3-(benzenesulfonyl)-7-(2-cyclopentyloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061614
(7R)-3-(benzenesulfonyl)-7-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055136
(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061996

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061516) is (7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccccc3)csc21.
What is the InChIKey of (7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is OYVVGZJYUNPQBO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-3-28-21-15(10-7-11-17(21)27-2)16-12-19(24)23-20-18(13-29-22(16)20)30(25,26)14-8-5-4-6-9-14/h4-11,13,16H,3,12H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 443.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).