2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide

C23H21N5O5S — CID 136792992

About 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide

2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide (PubChem CID 136792992) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
• PubChem CID: 136792992
• Molecular Formula: C23H21N5O5S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.13
• IUPAC Name: 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
• SMILES: COc1ccc2nc(-n3ncc4c3NC(=O)C[C@H]4c3ccc(OCC(N)=O)c(OC)c3)sc2c1
• InChI: InChI=1S/C23H21N5O5S/c1-31-13-4-5-16-19(8-13)34-23(26-16)28-22-15(10-25-28)14(9-21(30)27-22)12-3-6-17(18(7-12)32-2)33-11-20(24)29/h3-8,10,14H,9,11H2,1-2H3,(H2,24,29)(H,27,30)/t14-/m0/s1
• InChIKey: ORTQIWLTDMVGQC-AWEZNQCLSA-N
• XLogP: 2.84
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide?

The IUPAC name of 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide (CID 136792992) is 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide.

What is the SMILES notation for 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide?

The canonical SMILES for 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide is COc1ccc2nc(-n3ncc4c3NC(=O)C[C@H]4c3ccc(OCC(N)=O)c(OC)c3)sc2c1.

What is the InChIKey of 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide?

The InChIKey is ORTQIWLTDMVGQC-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-31-13-4-5-16-19(8-13)34-23(26-16)28-22-15(10-25-28)14(9-21(30)27-22)12-3-6-17(18(7-12)32-2)33-11-20(24)29/h3-8,10,14H,9,11H2,1-2H3,(H2,24,29)(H,27,30)/t14-/m0/s1.

What are the key properties of 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide?

2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide has a molecular weight of 479.52 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide is sourced from PubChem (CID 136792992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).