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

C21H19NO4S2 — CID 95055281

IUPAC(7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@H]3c2ccccc2C)cc1
InChIInChI=1S/C21H19NO4S2/c1-13-5-3-4-6-16(13)17-11-19(23)22-20-18(12-27-21(17)20)28(24,25)15-9-7-14(26-2)8-10-15/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeySIBOIWPRKBGPIH-KRWDZBQOSA-N
MW413.52 g/mol
LogP4.37
Rot. Bonds4

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

(7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95055281) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95055281
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name(7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@H]3c2ccccc2C)cc1
InChIInChI=1S/C21H19NO4S2/c1-13-5-3-4-6-16(13)17-11-19(23)22-20-18(12-27-21(17)20)28(24,25)15-9-7-14(26-2)8-10-15/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeySIBOIWPRKBGPIH-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

(7S)-7-(2-fluorophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055303
(7R)-3-(benzenesulfonyl)-7-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055136
(7R)-3-(4-methoxyphenyl)sulfonyl-7-(2-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061924
(7S)-7-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055221
3-(benzenesulfonyl)-7-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53003505
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
7-(3-bromophenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047477
(7S)-7-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061870
7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047450
(7R)-3-(4-methoxyphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061867
3-(4-methoxyphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047454

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95055281) is (7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@H]3c2ccccc2C)cc1.
What is the InChIKey of (7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is SIBOIWPRKBGPIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-13-5-3-4-6-16(13)17-11-19(23)22-20-18(12-27-21(17)20)28(24,25)15-9-7-14(26-2)8-10-15/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-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)-3-(4-methoxyphenyl)sulfonyl-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95055281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).