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

C21H19NO4S2 — CID 95055219

IUPAC(7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1
InChIInChI=1S/C21H19NO4S2/c1-13-6-8-16(9-7-13)28(24,25)18-12-27-21-17(11-19(23)22-20(18)21)14-4-3-5-15(10-14)26-2/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyXSLJNXBHHUYFNI-KRWDZBQOSA-N
MW413.52 g/mol
LogP4.37
Rot. Bonds4

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

(7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95055219) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95055219
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name(7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1
InChIInChI=1S/C21H19NO4S2/c1-13-6-8-16(9-7-13)28(24,25)18-12-27-21-17(11-19(23)22-20(18)21)14-4-3-5-15(10-14)26-2/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyXSLJNXBHHUYFNI-KRWDZBQOSA-N
XLogP4.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055328
(7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055229
(7R)-3-(4-methylphenyl)sulfonyl-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055254
(7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055258
(7S)-7-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055221
(7S)-7-(3-fluorophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055305
7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047477
7-(3-fluorophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53032431
3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53032354
(7S)-7-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061870
(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
(7R)-3-(benzenesulfonyl)-7-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055136

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95055219) is (7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1.
What is the InChIKey of (7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is XSLJNXBHHUYFNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-13-6-8-16(9-7-13)28(24,25)18-12-27-21-17(11-19(23)22-20(18)21)14-4-3-5-15(10-14)26-2/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 413.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95055219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).