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

C23H22N4O5S — CID 136792970

IUPAC(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc2nc(-n3ncc4c3NC(=O)C[C@H]4c3cc(OC)c(OC)cc3OC)sc2c1
InChIInChI=1S/C23H22N4O5S/c1-29-12-5-6-16-20(7-12)33-23(25-16)27-22-15(11-24-27)13(9-21(28)26-22)14-8-18(31-3)19(32-4)10-17(14)30-2/h5-8,10-11,13H,9H2,1-4H3,(H,26,28)/t13-/m0/s1
InChIKeyAUAWSKUMTNMQLT-ZDUSSCGKSA-N
MW466.52 g/mol
LogP3.99
Rot. Bonds6

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

(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136792970) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136792970
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc2nc(-n3ncc4c3NC(=O)C[C@H]4c3cc(OC)c(OC)cc3OC)sc2c1
InChIInChI=1S/C23H22N4O5S/c1-29-12-5-6-16-20(7-12)33-23(25-16)27-22-15(11-24-27)13(9-21(28)26-22)14-8-18(31-3)19(32-4)10-17(14)30-2/h5-8,10-11,13H,9H2,1-4H3,(H,26,28)/t13-/m0/s1
InChIKeyAUAWSKUMTNMQLT-ZDUSSCGKSA-N
XLogP3.99
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136792954
(4R)-4-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136792975
2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 136792992
(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793002
(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
1-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964816
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)-3-methyl-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871220
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893139
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-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732907

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136792970) is (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc2nc(-n3ncc4c3NC(=O)C[C@H]4c3cc(OC)c(OC)cc3OC)sc2c1.
What is the InChIKey of (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is AUAWSKUMTNMQLT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-29-12-5-6-16-20(7-12)33-23(25-16)27-22-15(11-24-27)13(9-21(28)26-22)14-8-18(31-3)19(32-4)10-17(14)30-2/h5-8,10-11,13H,9H2,1-4H3,(H,26,28)/t13-/m0/s1.
What are the key properties of (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 466.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136792970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).