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

C23H22N4O3S — CID 136909420

IUPAC(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1cnn2-c1nc2ccccc2s1
InChIInChI=1S/C23H22N4O3S/c1-3-11-30-21-14(7-6-9-18(21)29-2)15-12-20(28)26-22-16(15)13-24-27(22)23-25-17-8-4-5-10-19(17)31-23/h4-10,13,15H,3,11-12H2,1-2H3,(H,26,28)/t15-/m1/s1
InChIKeyAOEUQZBJLRCFHX-OAHLLOKOSA-N
MW434.52 g/mol
LogP4.75
Rot. Bonds6

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

(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136909420) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136909420
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1cnn2-c1nc2ccccc2s1
InChIInChI=1S/C23H22N4O3S/c1-3-11-30-21-14(7-6-9-18(21)29-2)15-12-20(28)26-22-16(15)13-24-27(22)23-25-17-8-4-5-10-19(17)31-23/h4-10,13,15H,3,11-12H2,1-2H3,(H,26,28)/t15-/m1/s1
InChIKeyAOEUQZBJLRCFHX-OAHLLOKOSA-N
XLogP4.75
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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
1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732907
(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
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
1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732871
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-[2-[(3-fluorophenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136792871
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909385
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136909420) is (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-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-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1cnn2-c1nc2ccccc2s1.
What is the InChIKey of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is AOEUQZBJLRCFHX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-3-11-30-21-14(7-6-9-18(21)29-2)15-12-20(28)26-22-16(15)13-24-27(22)23-25-17-8-4-5-10-19(17)31-23/h4-10,13,15H,3,11-12H2,1-2H3,(H,26,28)/t15-/m1/s1.
What are the key properties of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 434.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136909420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).