(7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C21H18FNO3S — CID 94086602

IUPAC(7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(-c4ccc(F)cc4)csc32)c(OC)c1
InChIInChI=1S/C21H18FNO3S/c1-25-14-7-8-15(18(9-14)26-2)16-10-19(24)23-20-17(11-27-21(16)20)12-3-5-13(22)6-4-12/h3-9,11,16H,10H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyUMVQYFZNKRGIFS-INIZCTEOSA-N
MW383.44 g/mol
LogP5.05
Rot. Bonds4

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

(7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086602) has the molecular formula C21H18FNO3S and a molecular weight of 383.44 g/mol. Its IUPAC name is (7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID94086602
Molecular FormulaC21H18FNO3S
Molecular Weight383.44 g/mol
Exact Mass383.10
IUPAC Name(7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c(-c4ccc(F)cc4)csc32)c(OC)c1
InChIInChI=1S/C21H18FNO3S/c1-25-14-7-8-15(18(9-14)26-2)16-10-19(24)23-20-17(11-27-21(16)20)12-3-5-13(22)6-4-12/h3-9,11,16H,10H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyUMVQYFZNKRGIFS-INIZCTEOSA-N
XLogP5.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-7-(2,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086356
7-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811582
7-(2,3-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811610
(7R)-7-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086539
(7R)-7-(2-ethoxy-3-methoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086523
(7S)-7-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086133
(7S)-7-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086353
7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811489
(7R)-7-(2-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086129
3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811490
3-(4-fluorophenyl)-7-(2-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811692
(7S)-3-(4-methoxyphenyl)-7-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95054364

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086602) is (7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1ccc([C@@H]2CC(=O)Nc3c(-c4ccc(F)cc4)csc32)c(OC)c1.
What is the InChIKey of (7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is UMVQYFZNKRGIFS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18FNO3S/c1-25-14-7-8-15(18(9-14)26-2)16-10-19(24)23-20-17(11-27-21(16)20)12-3-5-13(22)6-4-12/h3-9,11,16H,10H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 383.44 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).