(4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C20H17N3O4S — CID 170921532

IUPAC(4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1C[C@@H](c2cccs2)CC2=Nc3[nH][nH]c(=O)c3[C@@H](c3ccc(O)c(O)c3)C12
InChIInChI=1S/C20H17N3O4S/c24-12-4-3-9(7-13(12)25)16-17-11(21-19-18(16)20(27)23-22-19)6-10(8-14(17)26)15-2-1-5-28-15/h1-5,7,10,16-17,24-25H,6,8H2,(H2,22,23,27)/t10-,16-,17?/m0/s1
InChIKeyCAUFRQWLBYAEMG-BXSMUCOKSA-N
MW395.44 g/mol
LogP3.16
Rot. Bonds2

About (4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

(4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 170921532) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is (4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID170921532
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name(4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1C[C@@H](c2cccs2)CC2=Nc3[nH][nH]c(=O)c3[C@@H](c3ccc(O)c(O)c3)C12
InChIInChI=1S/C20H17N3O4S/c24-12-4-3-9(7-13(12)25)16-17-11(21-19-18(16)20(27)23-22-19)6-10(8-14(17)26)15-2-1-5-28-15/h1-5,7,10,16-17,24-25H,6,8H2,(H2,22,23,27)/t10-,16-,17?/m0/s1
InChIKeyCAUFRQWLBYAEMG-BXSMUCOKSA-N
XLogP3.16
TPSA118.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 170921532) is (4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is O=C1C[C@@H](c2cccs2)CC2=Nc3[nH][nH]c(=O)c3[C@@H](c3ccc(O)c(O)c3)C12.
What is the InChIKey of (4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is CAUFRQWLBYAEMG-BXSMUCOKSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-12-4-3-9(7-13(12)25)16-17-11(21-19-18(16)20(27)23-22-19)6-10(8-14(17)26)15-2-1-5-28-15/h1-5,7,10,16-17,24-25H,6,8H2,(H2,22,23,27)/t10-,16-,17?/m0/s1.
What are the key properties of (4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 395.44 g/mol, XLogP of 3.16, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-(3,4-dihydroxyphenyl)-7-thiophen-2-yl-2,4,4a,6,7,8-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 170921532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).