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

C25H25NO4S — CID 50811436

IUPAC7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1ccc(C2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1OCC
InChIInChI=1S/C25H25NO4S/c1-4-12-30-21-11-8-17(13-22(21)29-5-2)19-14-23(27)26-24-20(15-31-25(19)24)16-6-9-18(28-3)10-7-16/h4,6-11,13,15,19H,1,5,12,14H2,2-3H3,(H,26,27)
InChIKeyLAZCWWLVENINBA-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.86
Rot. Bonds8

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

7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 50811436) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID50811436
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1ccc(C2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1OCC
InChIInChI=1S/C25H25NO4S/c1-4-12-30-21-11-8-17(13-22(21)29-5-2)19-14-23(27)26-24-20(15-31-25(19)24)16-6-9-18(28-3)10-7-16/h4,6-11,13,15,19H,1,5,12,14H2,2-3H3,(H,26,27)
InChIKeyLAZCWWLVENINBA-UHFFFAOYSA-N
XLogP5.86
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.86
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

N-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-3-yl]cyclohexanecarboxamide
CID 118714181
3-(2-Methoxyphenyl)-7-[4-(prop-2-EN-1-yloxy)phenyl]-4H,5H,6H,7H-thieno[3,2-B]pyridin-5-one
CID 22587153
7-[4-(Carbamoylmethoxy)-3-ethoxyphenyl]-3-(3-fluorophenyl)-5-oxo-4H,5H,6H,7H-thieno[3,2-B]pyridine-2-carboxylic acid
CID 53003502
7-[4-(Carbamoylmethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-4H,5H,6H,7H-thieno[3,2-B]pyridine-2-carboxylic acid
CID 53003503
(7R)-7-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42556223
(7R)-7-[3-methoxy-2-(2-phenylethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42556471
(7R)-7-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42556483
(7R)-7-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42556489
(7R)-7-[4-[(4-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42558410
(7R)-7-[2-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42558842
(7R)-7-(4-methoxy-3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42578345
(7R)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42583116

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 50811436) is 7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C=CCOc1ccc(C2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1OCC.
What is the InChIKey of 7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is LAZCWWLVENINBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-4-12-30-21-11-8-17(13-22(21)29-5-2)19-14-23(27)26-24-20(15-31-25(19)24)16-6-9-18(28-3)10-7-16/h4,6-11,13,15,19H,1,5,12,14H2,2-3H3,(H,26,27).
What are the key properties of 7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 435.55 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 50811436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).