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

C15H15N3O2S — CID 42548977

IUPAC(4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCc1ccsc1[C@H]1C2=C(CCCC2=O)Nc2[nH][nH]c(=O)c21
InChIInChI=1S/C15H15N3O2S/c1-7-5-6-21-13(7)11-10-8(3-2-4-9(10)19)16-14-12(11)15(20)18-17-14/h5-6,11H,2-4H2,1H3,(H3,16,17,18,20)/t11-/m0/s1
InChIKeyUMVGPTVLPDKRFP-NSHDSACASA-N
MW301.37 g/mol
LogP2.64
Rot. Bonds1

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

(4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 42548977) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is (4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID42548977
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name(4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCc1ccsc1[C@H]1C2=C(CCCC2=O)Nc2[nH][nH]c(=O)c21
InChIInChI=1S/C15H15N3O2S/c1-7-5-6-21-13(7)11-10-8(3-2-4-9(10)19)16-14-12(11)15(20)18-17-14/h5-6,11H,2-4H2,1H3,(H3,16,17,18,20)/t11-/m0/s1
InChIKeyUMVGPTVLPDKRFP-NSHDSACASA-N
XLogP2.64
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(3-methylthiophen-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-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548388
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
(4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135818181
3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135646100
(10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879013
(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878187
ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate
CID 27878273
(4R)-4-(3-chlorophenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878182
(4S)-4-(2,3,4-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878410
(9R)-9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 696174
(4R)-4-[2-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878423
(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-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 42548977) is (4S)-4-(3-methylthiophen-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-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is Cc1ccsc1[C@H]1C2=C(CCCC2=O)Nc2[nH][nH]c(=O)c21.
What is the InChIKey of (4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is UMVGPTVLPDKRFP-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-7-5-6-21-13(7)11-10-8(3-2-4-9(10)19)16-14-12(11)15(20)18-17-14/h5-6,11H,2-4H2,1H3,(H3,16,17,18,20)/t11-/m0/s1.
What are the key properties of (4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 301.37 g/mol, XLogP of 2.64, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 42548977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).