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

C14H13N3O2S — CID 42548388

IUPAC(4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCCC2=C1[C@H](c1cccs1)c1c([nH][nH]c1=O)N2
InChIInChI=1S/C14H13N3O2S/c18-8-4-1-3-7-10(8)11(9-5-2-6-20-9)12-13(15-7)16-17-14(12)19/h2,5-6,11H,1,3-4H2,(H3,15,16,17,19)/t11-/m0/s1
InChIKeyYKVPNSLETMIRBQ-NSHDSACASA-N
MW287.34 g/mol
LogP2.33
Rot. Bonds1

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

(4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 42548388) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is (4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID42548388
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name(4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCCC2=C1[C@H](c1cccs1)c1c([nH][nH]c1=O)N2
InChIInChI=1S/C14H13N3O2S/c18-8-4-1-3-7-10(8)11(9-5-2-6-20-9)12-13(15-7)16-17-14(12)19/h2,5-6,11H,1,3-4H2,(H3,15,16,17,19)/t11-/m0/s1
InChIKeyYKVPNSLETMIRBQ-NSHDSACASA-N
XLogP2.33
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-4-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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Launch Full Analysis

Related Compounds

(4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548977
(4R)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135950593
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
(5S)-2-methylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135813242
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
(5R)-2-methylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135813241
(4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 136833708
(4R)-4-(3-chlorophenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878182
(9S)-6,8-dimethoxy-9-thiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881418
(4R)-4-[2-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878423
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
(4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878196

Frequently Asked Questions

What is the IUPAC name of (4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 42548388) is (4S)-4-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 (4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is O=C1CCCC2=C1[C@H](c1cccs1)c1c([nH][nH]c1=O)N2.
What is the InChIKey of (4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is YKVPNSLETMIRBQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H13N3O2S/c18-8-4-1-3-7-10(8)11(9-5-2-6-20-9)12-13(15-7)16-17-14(12)19/h2,5-6,11H,1,3-4H2,(H3,15,16,17,19)/t11-/m0/s1.
What are the key properties of (4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 287.34 g/mol, XLogP of 2.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 42548388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).