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

C20H16N4OS2 — CID 136888105

IUPAC(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCSc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H16N4OS2/c1-26-13-8-6-12(7-9-13)14-10-18(25)23-19-15(14)11-21-24(19)20-22-16-4-2-3-5-17(16)27-20/h2-9,11,14H,10H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyBQVCEZQUFNAULW-AWEZNQCLSA-N
MW392.51 g/mol
LogP4.68
Rot. Bonds3

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

(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136888105) has the molecular formula C20H16N4OS2 and a molecular weight of 392.51 g/mol. Its IUPAC name is (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136888105
Molecular FormulaC20H16N4OS2
Molecular Weight392.51 g/mol
Exact Mass392.08
IUPAC Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCSc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H16N4OS2/c1-26-13-8-6-12(7-9-13)14-10-18(25)23-19-15(14)11-21-24(19)20-22-16-4-2-3-5-17(16)27-20/h2-9,11,14H,10H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyBQVCEZQUFNAULW-AWEZNQCLSA-N
XLogP4.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909385
(4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909532
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893134
(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
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
(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-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888114
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-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964816
(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909566
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136888105) is (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CSc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1.
What is the InChIKey of (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is BQVCEZQUFNAULW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H16N4OS2/c1-26-13-8-6-12(7-9-13)14-10-18(25)23-19-15(14)11-21-24(19)20-22-16-4-2-3-5-17(16)27-20/h2-9,11,14H,10H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 392.51 g/mol, XLogP of 4.68, 3 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-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136888105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).