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

C22H18N4O2S — CID 136909551

IUPAC(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC=CCOc1cccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H18N4O2S/c1-2-10-28-15-7-5-6-14(11-15)16-12-20(27)25-21-17(16)13-23-26(21)22-24-18-8-3-4-9-19(18)29-22/h2-9,11,13,16H,1,10,12H2,(H,25,27)/t16-/m0/s1
InChIKeyRYLFEYIHMCNIKE-INIZCTEOSA-N
MW402.48 g/mol
LogP4.52
Rot. Bonds5

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

(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136909551) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136909551
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC=CCOc1cccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H18N4O2S/c1-2-10-28-15-7-5-6-14(11-15)16-12-20(27)25-21-17(16)13-23-26(21)22-24-18-8-3-4-9-19(18)29-22/h2-9,11,13,16H,1,10,12H2,(H,25,27)/t16-/m0/s1
InChIKeyRYLFEYIHMCNIKE-INIZCTEOSA-N
XLogP4.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909385
1-(1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732905
1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732933
(4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909532
(4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909446
(4S)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888109
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909489
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888105
1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732917
1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732907
(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871271
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888114

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136909551) is (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C=CCOc1cccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c1.
What is the InChIKey of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is RYLFEYIHMCNIKE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-2-10-28-15-7-5-6-14(11-15)16-12-20(27)25-21-17(16)13-23-26(21)22-24-18-8-3-4-9-19(18)29-22/h2-9,11,13,16H,1,10,12H2,(H,25,27)/t16-/m0/s1.
What are the key properties of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 402.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136909551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).