(4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

C24H18BrN3O2S2 — CID 98168580

IUPAC(4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(Br)s1)c1c([nH]n(-c3ccccc3)c1=O)N2
InChIInChI=1S/C24H18BrN3O2S2/c25-19-9-8-18(32-19)21-20-15(11-13(12-16(20)29)17-7-4-10-31-17)26-23-22(21)24(30)28(27-23)14-5-2-1-3-6-14/h1-10,13,21,26-27H,11-12H2/t13-,21+/m0/s1
InChIKeyIBNBTFDDFCJJTB-YEJXKQKISA-N
MW524.47 g/mol
LogP6.01
Rot. Bonds3

About (4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

(4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 98168580) has the molecular formula C24H18BrN3O2S2 and a molecular weight of 524.47 g/mol. Its IUPAC name is (4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID98168580
Molecular FormulaC24H18BrN3O2S2
Molecular Weight524.47 g/mol
Exact Mass523.00
IUPAC Name(4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(Br)s1)c1c([nH]n(-c3ccccc3)c1=O)N2
InChIInChI=1S/C24H18BrN3O2S2/c25-19-9-8-18(32-19)21-20-15(11-13(12-16(20)29)17-7-4-10-31-17)26-23-22(21)24(30)28(27-23)14-5-2-1-3-6-14/h1-10,13,21,26-27H,11-12H2/t13-,21+/m0/s1
InChIKeyIBNBTFDDFCJJTB-YEJXKQKISA-N
XLogP6.01
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione with MolForge

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Related Compounds

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
(4S,7R)-4-(5-bromo-2-hydroxyphenyl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 98276191
(4S)-7,7-dimethyl-2-phenyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 1086591
4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 71950101
(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510
(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140509
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
(6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7095608
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
methyl (4R,7R)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1039590
(4R,7R)-4-phenyl-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413986
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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 98168580) is (4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(Br)s1)c1c([nH]n(-c3ccccc3)c1=O)N2.
What is the InChIKey of (4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is IBNBTFDDFCJJTB-YEJXKQKISA-N. The full InChI is InChI=1S/C24H18BrN3O2S2/c25-19-9-8-18(32-19)21-20-15(11-13(12-16(20)29)17-7-4-10-31-17)26-23-22(21)24(30)28(27-23)14-5-2-1-3-6-14/h1-10,13,21,26-27H,11-12H2/t13-,21+/m0/s1.
What are the key properties of (4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 524.47 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-(5-bromothiophen-2-yl)-2-phenyl-7-thiophen-2-yl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 98168580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).