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

C23H21NO2S — CID 50811544

IUPAC3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1ccc(C2CC(=O)Nc3c(-c4ccc(C)cc4)csc32)cc1
InChIInChI=1S/C23H21NO2S/c1-3-12-26-18-10-8-16(9-11-18)19-13-21(25)24-22-20(14-27-23(19)22)17-6-4-15(2)5-7-17/h3-11,14,19H,1,12-13H2,2H3,(H,24,25)
InChIKeyRAYYFBIOCHHHNK-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.76
Rot. Bonds5

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

3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 50811544) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID50811544
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1ccc(C2CC(=O)Nc3c(-c4ccc(C)cc4)csc32)cc1
InChIInChI=1S/C23H21NO2S/c1-3-12-26-18-10-8-16(9-11-18)19-13-21(25)24-22-20(14-27-23(19)22)17-6-4-15(2)5-7-17/h3-11,14,19H,1,12-13H2,2H3,(H,24,25)
InChIKeyRAYYFBIOCHHHNK-UHFFFAOYSA-N
XLogP5.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811599
(7S)-3,7-bis(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086063
(7R)-7-(4-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086142
(7R)-7-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 92715902
7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811436
(7S)-3-phenyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 92715903
3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811430
3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811490
(7S)-7-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086223
(7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086021
(7R)-3-(4-fluorophenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086519
methyl 4-[3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]benzoate
CID 50811476

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 50811544) is 3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C=CCOc1ccc(C2CC(=O)Nc3c(-c4ccc(C)cc4)csc32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is RAYYFBIOCHHHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-3-12-26-18-10-8-16(9-11-18)19-13-21(25)24-22-20(14-27-23(19)22)17-6-4-15(2)5-7-17/h3-11,14,19H,1,12-13H2,2H3,(H,24,25).
What are the key properties of 3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 375.49 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 50811544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).