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

C23H21NO4S2 — CID 95055258

IUPAC(7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1
InChIInChI=1S/C23H21NO4S2/c1-3-11-28-17-6-4-5-16(12-17)19-13-21(25)24-22-20(14-29-23(19)22)30(26,27)18-9-7-15(2)8-10-18/h3-10,12,14,19H,1,11,13H2,2H3,(H,24,25)/t19-/m0/s1
InChIKeyZWJDVZHGTUFOSA-IBGZPJMESA-N
MW439.56 g/mol
LogP4.93
Rot. Bonds6

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

(7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95055258) has the molecular formula C23H21NO4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95055258
Molecular FormulaC23H21NO4S2
Molecular Weight439.56 g/mol
Exact Mass439.09
IUPAC Name(7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1
InChIInChI=1S/C23H21NO4S2/c1-3-11-28-17-6-4-5-16(12-17)19-13-21(25)24-22-20(14-29-23(19)22)30(26,27)18-9-7-15(2)8-10-18/h3-10,12,14,19H,1,11,13H2,2H3,(H,24,25)/t19-/m0/s1
InChIKeyZWJDVZHGTUFOSA-IBGZPJMESA-N
XLogP4.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055219
(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
3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53032354
3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047463
7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047521
(7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061809
(7R)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055328
3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047425
(7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055224
(7S)-7-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055221

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95055258) is (7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C=CCOc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1.
What is the InChIKey of (7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is ZWJDVZHGTUFOSA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21NO4S2/c1-3-11-28-17-6-4-5-16(12-17)19-13-21(25)24-22-20(14-29-23(19)22)30(26,27)18-9-7-15(2)8-10-18/h3-10,12,14,19H,1,11,13H2,2H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 439.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95055258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).