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

C18H13BrN4OS2 — CID 136793825

IUPAC(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1cc(Br)cs1)CC(=O)N2
InChIInChI=1S/C18H13BrN4OS2/c1-9-16-11(14-6-10(19)8-25-14)7-15(24)21-17(16)23(22-9)18-20-12-4-2-3-5-13(12)26-18/h2-6,8,11H,7H2,1H3,(H,21,24)/t11-/m1/s1
InChIKeyYKNZTYAGUGWECP-LLVKDONJSA-N
MW445.37 g/mol
LogP5.09
Rot. Bonds2

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

(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136793825) has the molecular formula C18H13BrN4OS2 and a molecular weight of 445.37 g/mol. Its IUPAC name is (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136793825
Molecular FormulaC18H13BrN4OS2
Molecular Weight445.37 g/mol
Exact Mass443.97
IUPAC Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1cc(Br)cs1)CC(=O)N2
InChIInChI=1S/C18H13BrN4OS2/c1-9-16-11(14-6-10(19)8-25-14)7-15(24)21-17(16)23(22-9)18-20-12-4-2-3-5-13(12)26-18/h2-6,8,11H,7H2,1H3,(H,21,24)/t11-/m1/s1
InChIKeyYKNZTYAGUGWECP-LLVKDONJSA-N
XLogP5.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-1-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871237
(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136828561
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871240
1-(1,3-benzothiazol-2-yl)-3-methyl-4-pyridin-4-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964933
1-(1,3-benzothiazol-2-yl)-4-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135876932
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871253
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893134
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
(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
(4R)-1-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,6-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793876
1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889031
1-(6-bromo-1,3-benzothiazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135876944

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136793825) is (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-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-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1cc(Br)cs1)CC(=O)N2.
What is the InChIKey of (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is YKNZTYAGUGWECP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H13BrN4OS2/c1-9-16-11(14-6-10(19)8-25-14)7-15(24)21-17(16)23(22-9)18-20-12-4-2-3-5-13(12)26-18/h2-6,8,11H,7H2,1H3,(H,21,24)/t11-/m1/s1.
What are the key properties of (4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 445.37 g/mol, XLogP of 5.09, 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-(4-bromothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136793825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).