(3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C17H17N3O2S — CID 99804076

IUPAC(3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCN1N[C@H](c2cccs2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C17H17N3O2S/c1-19-15-13(14(18-19)12-8-5-9-23-12)16(21)20(17(15)22)10-11-6-3-2-4-7-11/h2-9,13-15,18H,10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyZIEJQJNYJCOWCB-RRFJBIMHSA-N
MW327.41 g/mol
LogP1.79
Rot. Bonds3

About (3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

(3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 99804076) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID99804076
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCN1N[C@H](c2cccs2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C17H17N3O2S/c1-19-15-13(14(18-19)12-8-5-9-23-12)16(21)20(17(15)22)10-11-6-3-2-4-7-11/h2-9,13-15,18H,10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyZIEJQJNYJCOWCB-RRFJBIMHSA-N
XLogP1.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aS,6aR)-5-benzyl-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7116046
(3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 11893047
5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3713499
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
5-benzyl-3-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 46941614
4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3922692
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
methyl (1R,3R,3aR,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901801
(5S)-3-benzyl-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 51592541
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 99804076) is (3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is CN1N[C@H](c2cccs2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is ZIEJQJNYJCOWCB-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-19-15-13(14(18-19)12-8-5-9-23-12)16(21)20(17(15)22)10-11-6-3-2-4-7-11/h2-9,13-15,18H,10H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 327.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-benzyl-1-methyl-3-thiophen-2-yl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 99804076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).