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

C24H23NO5S2 — CID 53047521

IUPAC7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1OC
InChIInChI=1S/C24H23NO5S2/c1-4-10-30-19-9-8-16(12-20(19)29-3)18-13-22(26)25-23-21(14-31-24(18)23)32(27,28)17-7-5-6-15(2)11-17/h4-9,11-12,14,18H,1,10,13H2,2-3H3,(H,25,26)
InChIKeySPMIPGIHIWEZCE-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.94
Rot. Bonds7

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

7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53047521) has the molecular formula C24H23NO5S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is 7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID53047521
Molecular FormulaC24H23NO5S2
Molecular Weight469.58 g/mol
Exact Mass469.10
IUPAC Name7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1OC
InChIInChI=1S/C24H23NO5S2/c1-4-10-30-19-9-8-16(12-20(19)29-3)18-13-22(26)25-23-21(14-31-24(18)23)32(27,28)17-7-5-6-15(2)11-17/h4-9,11-12,14,18H,1,10,13H2,2-3H3,(H,25,26)
InChIKeySPMIPGIHIWEZCE-UHFFFAOYSA-N
XLogP4.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53047521) is 7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C=CCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1OC.
What is the InChIKey of 7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is SPMIPGIHIWEZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S2/c1-4-10-30-19-9-8-16(12-20(19)29-3)18-13-22(26)25-23-21(14-31-24(18)23)32(27,28)17-7-5-6-15(2)11-17/h4-9,11-12,14,18H,1,10,13H2,2-3H3,(H,25,26).
What are the key properties of 7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 469.58 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53047521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).