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

C23H21NO3S — CID 50811599

IUPAC3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1ccc(C2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1
InChIInChI=1S/C23H21NO3S/c1-3-12-27-18-10-6-15(7-11-18)19-13-21(25)24-22-20(14-28-23(19)22)16-4-8-17(26-2)9-5-16/h3-11,14,19H,1,12-13H2,2H3,(H,24,25)
InChIKeyLFMJHENSMDOHQD-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.46
Rot. Bonds6

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

3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 50811599) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID50811599
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1ccc(C2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1
InChIInChI=1S/C23H21NO3S/c1-3-12-27-18-10-6-15(7-11-18)19-13-21(25)24-22-20(14-28-23(19)22)16-4-8-17(26-2)9-5-16/h3-11,14,19H,1,12-13H2,2H3,(H,24,25)
InChIKeyLFMJHENSMDOHQD-UHFFFAOYSA-N
XLogP5.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 50811599) is 3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C=CCOc1ccc(C2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is LFMJHENSMDOHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-3-12-27-18-10-6-15(7-11-18)19-13-21(25)24-22-20(14-28-23(19)22)16-4-8-17(26-2)9-5-16/h3-11,14,19H,1,12-13H2,2H3,(H,24,25).
What are the key properties of 3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 391.49 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 50811599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).