(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C24H20N4O3S — CID 136758665

About (4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136758665) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is (4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136758665
• Molecular Formula: C24H20N4O3S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.13
• IUPAC Name: (4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)c1
• InChI: InChI=1S/C24H20N4O3S/c1-4-10-31-17-7-5-6-15(11-17)18-13-21(29)26-23-22(18)14(2)27-28(23)24-25-19-9-8-16(30-3)12-20(19)32-24/h1,5-9,11-12,18H,10,13H2,2-3H3,(H,26,29)/t18-/m0/s1
• InChIKey: RTQUXRNMMHGZCG-SFHVURJKSA-N
• XLogP: 4.29
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136758665) is (4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)c1.

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

The InChIKey is RTQUXRNMMHGZCG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-4-10-31-17-7-5-6-15(11-17)18-13-21(29)26-23-22(18)14(2)27-28(23)24-25-19-9-8-16(30-3)12-20(19)32-24/h1,5-9,11-12,18H,10,13H2,2-3H3,(H,26,29)/t18-/m0/s1.

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

(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 444.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136758665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).