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

C25H24N4O3S — CID 136758516

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

(4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136758516) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136758516
• Molecular Formula: C25H24N4O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.16
• IUPAC Name: (4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1OC
• InChI: InChI=1S/C25H24N4O3S/c1-5-10-32-19-9-7-16(12-20(19)31-4)17-13-22(30)27-24-23(17)15(3)28-29(24)25-26-18-8-6-14(2)11-21(18)33-25/h5-9,11-12,17H,1,10,13H2,2-4H3,(H,27,30)/t17-/m0/s1
• InChIKey: LVBWWPDMHPJRCZ-KRWDZBQOSA-N
• XLogP: 5.15
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136758516) is (4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1OC.

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

The InChIKey is LVBWWPDMHPJRCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-5-10-32-19-9-7-16(12-20(19)31-4)17-13-22(30)27-24-23(17)15(3)28-29(24)25-26-18-8-6-14(2)11-21(18)33-25/h5-9,11-12,17H,1,10,13H2,2-4H3,(H,27,30)/t17-/m0/s1.

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

(4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 460.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136758516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).