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

C22H20FNO2S — CID 94086317

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

(7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086317) has the molecular formula C22H20FNO2S and a molecular weight of 381.47 g/mol. Its IUPAC name is (7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 94086317
• Molecular Formula: C22H20FNO2S
• Molecular Weight: 381.47 g/mol
• Exact Mass: 381.12
• IUPAC Name: (7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: CC(C)Oc1ccccc1[C@@H]1CC(=O)Nc2c(-c3ccccc3F)csc21
• InChI: InChI=1S/C22H20FNO2S/c1-13(2)26-19-10-6-4-8-15(19)16-11-20(25)24-21-17(12-27-22(16)21)14-7-3-5-9-18(14)23/h3-10,12-13,16H,11H2,1-2H3,(H,24,25)/t16-/m0/s1
• InChIKey: NSWRLQZZBBUCJY-INIZCTEOSA-N
• XLogP: 5.82
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The IUPAC name of (7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086317) is (7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

What is the SMILES notation for (7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The canonical SMILES for (7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CC(C)Oc1ccccc1[C@@H]1CC(=O)Nc2c(-c3ccccc3F)csc21.

What is the InChIKey of (7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The InChIKey is NSWRLQZZBBUCJY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20FNO2S/c1-13(2)26-19-10-6-4-8-15(19)16-11-20(25)24-21-17(12-27-22(16)21)14-7-3-5-9-18(14)23/h3-10,12-13,16H,11H2,1-2H3,(H,24,25)/t16-/m0/s1.

What are the key properties of (7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

(7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 381.47 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(2-fluorophenyl)-7-(2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).