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

C22H20FNO3S — CID 94086523

IUPAC(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c(-c3ccc(F)cc3)csc21
InChIInChI=1S/C22H20FNO3S/c1-3-27-21-15(5-4-6-18(21)26-2)16-11-19(25)24-20-17(12-28-22(16)20)13-7-9-14(23)10-8-13/h4-10,12,16H,3,11H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyOHRKWVKSBTXUAQ-MRXNPFEDSA-N
MW397.47 g/mol
LogP5.44
Rot. Bonds5

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

(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086523) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID94086523
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c(-c3ccc(F)cc3)csc21
InChIInChI=1S/C22H20FNO3S/c1-3-27-21-15(5-4-6-18(21)26-2)16-11-19(25)24-20-17(12-28-22(16)20)13-7-9-14(23)10-8-13/h4-10,12,16H,3,11H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyOHRKWVKSBTXUAQ-MRXNPFEDSA-N
XLogP5.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2,3-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811610
(7R)-7-(2-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086129
(7S)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061110
3-(4-fluorophenyl)-7-(2-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811692
(7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086602
(7S)-3-(benzenesulfonyl)-7-(2-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061516
(7R)-3-(4-fluorophenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086519
7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811489
(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086408
(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061369
(7R)-7-(2-ethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086264
(7R)-7-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086539

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086523) is (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c(-c3ccc(F)cc3)csc21.
What is the InChIKey of (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is OHRKWVKSBTXUAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-3-27-21-15(5-4-6-18(21)26-2)16-11-19(25)24-20-17(12-28-22(16)20)13-7-9-14(23)10-8-13/h4-10,12,16H,3,11H2,1-2H3,(H,24,25)/t16-/m1/s1.
What are the key properties of (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 397.47 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).