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

C22H20FNO3S — CID 94086408

IUPAC(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc([C@H]2CC(=O)Nc3c(-c4cccc(F)c4)csc32)cc1OC
InChIInChI=1S/C22H20FNO3S/c1-3-27-18-8-7-14(10-19(18)26-2)16-11-20(25)24-21-17(12-28-22(16)21)13-5-4-6-15(23)9-13/h4-10,12,16H,3,11H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyILXJBKUWMGWTII-MRXNPFEDSA-N
MW397.47 g/mol
LogP5.44
Rot. Bonds5

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

(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086408) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID94086408
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc([C@H]2CC(=O)Nc3c(-c4cccc(F)c4)csc32)cc1OC
InChIInChI=1S/C22H20FNO3S/c1-3-27-18-8-7-14(10-19(18)26-2)16-11-20(25)24-21-17(12-28-22(16)21)13-5-4-6-15(23)9-13/h4-10,12,16H,3,11H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyILXJBKUWMGWTII-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

(7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086415
(7R)-3-(3-fluorophenyl)-7-(3-hydroxy-4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086440
(7R)-7-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086539
3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811430
(7R)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086039
(7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086555
(7S)-3-(3-fluorophenyl)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086391
7-(3,5-difluorophenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811465
7-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811436
7-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811402
(7S)-3-(2-fluorophenyl)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086321
3-(3-fluorophenyl)-7-(4-propan-2-ylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811519

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086408) is (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1ccc([C@H]2CC(=O)Nc3c(-c4cccc(F)c4)csc32)cc1OC.
What is the InChIKey of (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is ILXJBKUWMGWTII-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-3-27-18-8-7-14(10-19(18)26-2)16-11-20(25)24-21-17(12-28-22(16)21)13-5-4-6-15(23)9-13/h4-10,12,16H,3,11H2,1-2H3,(H,24,25)/t16-/m1/s1.
What are the key properties of (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-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-(4-ethoxy-3-methoxyphenyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).