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

C17H12N4OS2 — CID 136909532

IUPAC(4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@H](c2ccsc2)c2cnn(-c3nc4ccccc4s3)c2N1
InChIInChI=1S/C17H12N4OS2/c22-15-7-11(10-5-6-23-9-10)12-8-18-21(16(12)20-15)17-19-13-3-1-2-4-14(13)24-17/h1-6,8-9,11H,7H2,(H,20,22)/t11-/m1/s1
InChIKeyGDQDJSXAMVLFTO-LLVKDONJSA-N
MW352.44 g/mol
LogP4.02
Rot. Bonds2

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

(4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136909532) has the molecular formula C17H12N4OS2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136909532
Molecular FormulaC17H12N4OS2
Molecular Weight352.44 g/mol
Exact Mass352.05
IUPAC Name(4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1C[C@H](c2ccsc2)c2cnn(-c3nc4ccccc4s3)c2N1
InChIInChI=1S/C17H12N4OS2/c22-15-7-11(10-5-6-23-9-10)12-8-18-21(16(12)20-15)17-19-13-3-1-2-4-14(13)24-17/h1-6,8-9,11H,7H2,(H,20,22)/t11-/m1/s1
InChIKeyGDQDJSXAMVLFTO-LLVKDONJSA-N
XLogP4.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.02
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-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888105
(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-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732917
(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-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888114
1-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964816
(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
1-(1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732905
(4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909542
(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-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136909532) is (4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-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-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1C[C@H](c2ccsc2)c2cnn(-c3nc4ccccc4s3)c2N1.
What is the InChIKey of (4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is GDQDJSXAMVLFTO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H12N4OS2/c22-15-7-11(10-5-6-23-9-10)12-8-18-21(16(12)20-15)17-19-13-3-1-2-4-14(13)24-17/h1-6,8-9,11H,7H2,(H,20,22)/t11-/m1/s1.
What are the key properties of (4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 352.44 g/mol, XLogP of 4.02, 2 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-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136909532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).