[4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate

C22H23FN3O5PS3 — CID 130289303

About [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate

[4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate (PubChem CID 130289303) has the molecular formula C22H23FN3O5PS3 and a molecular weight of 555.62 g/mol. Its IUPAC name is [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate
• PubChem CID: 130289303
• Molecular Formula: C22H23FN3O5PS3
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.05
• IUPAC Name: [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate
• SMILES: CC(C)CS(=O)c1sc2nc(-c3nccs3)c(F)c(-c3ccc(OP(=O)(O)O)cc3)c2c1N(C)C
• InChI: InChI=1S/C22H23FN3O5PS3/c1-12(2)11-35(30)22-19(26(3)4)16-15(13-5-7-14(8-6-13)31-32(27,28)29)17(23)18(25-20(16)34-22)21-24-9-10-33-21/h5-10,12H,11H2,1-4H3,(H2,27,28,29)
• InChIKey: APLXNSCAUDBFSP-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate (CID 130289303) is [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate is CC(C)CS(=O)c1sc2nc(-c3nccs3)c(F)c(-c3ccc(OP(=O)(O)O)cc3)c2c1N(C)C.

What is the InChIKey of [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate?

The InChIKey is APLXNSCAUDBFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN3O5PS3/c1-12(2)11-35(30)22-19(26(3)4)16-15(13-5-7-14(8-6-13)31-32(27,28)29)17(23)18(25-20(16)34-22)21-24-9-10-33-21/h5-10,12H,11H2,1-4H3,(H2,27,28,29).

What are the key properties of [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate?

[4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate has a molecular weight of 555.62 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(dimethylamino)-5-fluoro-2-(2-methylpropylsulfinyl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 130289303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).