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

C24H20N4OS2 — CID 136793043

IUPAC(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3c(C)sc4ccccc34)sc2c1
InChIInChI=1S/C24H20N4OS2/c1-12-8-9-17-19(10-12)31-24(25-17)28-23-21(13(2)27-28)16(11-20(29)26-23)22-14(3)30-18-7-5-4-6-15(18)22/h4-10,16H,11H2,1-3H3,(H,26,29)/t16-/m0/s1
InChIKeyIPFGETVFXXQGOU-INIZCTEOSA-N
MW444.59 g/mol
LogP6.10
Rot. Bonds2

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

(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136793043) has the molecular formula C24H20N4OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136793043
Molecular FormulaC24H20N4OS2
Molecular Weight444.59 g/mol
Exact Mass444.11
IUPAC Name(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3c(C)sc4ccccc34)sc2c1
InChIInChI=1S/C24H20N4OS2/c1-12-8-9-17-19(10-12)31-24(25-17)28-23-21(13(2)27-28)16(11-20(29)26-23)22-14(3)30-18-7-5-4-6-15(18)22/h4-10,16H,11H2,1-3H3,(H,26,29)/t16-/m0/s1
InChIKeyIPFGETVFXXQGOU-INIZCTEOSA-N
XLogP6.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758548
(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136716343
(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
(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-(3,5-dichlorothiophen-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135876932
(4S)-4-(3-bromo-4-methoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793814
(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758550
(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)-4-(2-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871253
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136793043) is (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3c(C)sc4ccccc34)sc2c1.
What is the InChIKey of (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is IPFGETVFXXQGOU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20N4OS2/c1-12-8-9-17-19(10-12)31-24(25-17)28-23-21(13(2)27-28)16(11-20(29)26-23)22-14(3)30-18-7-5-4-6-15(18)22/h4-10,16H,11H2,1-3H3,(H,26,29)/t16-/m0/s1.
What are the key properties of (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 444.59 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methyl-1-benzothiophen-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136793043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).