4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C20H17N3O3S — CID 71950242

IUPAC4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CC(c2cccs2)CC2=C1C(c1ccc(O)cc1)c1c([nH][nH]c1=O)N2
InChIInChI=1S/C20H17N3O3S/c24-12-5-3-10(4-6-12)16-17-13(21-19-18(16)20(26)23-22-19)8-11(9-14(17)25)15-2-1-7-27-15/h1-7,11,16,24H,8-9H2,(H3,21,22,23,26)
InChIKeyGHXGWMZSFYQBBM-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.43
Rot. Bonds2

About 4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 71950242) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID71950242
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CC(c2cccs2)CC2=C1C(c1ccc(O)cc1)c1c([nH][nH]c1=O)N2
InChIInChI=1S/C20H17N3O3S/c24-12-5-3-10(4-6-12)16-17-13(21-19-18(16)20(26)23-22-19)8-11(9-14(17)25)15-2-1-7-27-15/h1-7,11,16,24H,8-9H2,(H3,21,22,23,26)
InChIKeyGHXGWMZSFYQBBM-UHFFFAOYSA-N
XLogP3.43
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione with MolForge

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Related Compounds

4-(3-chlorophenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950244
4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950230
4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950255
(6R,9S)-6-(4-hydroxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1094350
(4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548388
4-(4-chlorophenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 71950262
(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136871313
2-[4-[(4R,7S)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
CID 135914099
2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
CID 135914101
4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
CID 69459979
2-[4-(4-carboxyphenyl)-3-methyl-5-oxo-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 135646244
2-[(4S,7S)-3-methyl-5-oxo-4-(4-propan-2-ylphenyl)-7-thiophen-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 135913824

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of 4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 71950242) is 4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for 4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for 4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is O=C1CC(c2cccs2)CC2=C1C(c1ccc(O)cc1)c1c([nH][nH]c1=O)N2.
What is the InChIKey of 4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is GHXGWMZSFYQBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c24-12-5-3-10(4-6-12)16-17-13(21-19-18(16)20(26)23-22-19)8-11(9-14(17)25)15-2-1-7-27-15/h1-7,11,16,24H,8-9H2,(H3,21,22,23,26).
What are the key properties of 4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 379.44 g/mol, XLogP of 3.43, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 71950242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).