(3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

C19H18N4O2S — CID 163307602

IUPAC(3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N3C[C@@H]4CNC(=O)[C@@H]4C3)cc12
InChIInChI=1S/C19H18N4O2S/c1-11-14-7-16(18(25)22-9-12-8-20-17(24)15(12)10-22)26-19(14)23(21-11)13-5-3-2-4-6-13/h2-7,12,15H,8-10H2,1H3,(H,20,24)/t12-,15+/m0/s1
InChIKeyDQLKSHBSWKWSCU-SWLSCSKDSA-N
MW366.45 g/mol
LogP2.21
Rot. Bonds2

About (3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

(3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 163307602) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is (3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID163307602
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name(3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N3C[C@@H]4CNC(=O)[C@@H]4C3)cc12
InChIInChI=1S/C19H18N4O2S/c1-11-14-7-16(18(25)22-9-12-8-20-17(24)15(12)10-22)26-19(14)23(21-11)13-5-3-2-4-6-13/h2-7,12,15H,8-10H2,1H3,(H,20,24)/t12-,15+/m0/s1
InChIKeyDQLKSHBSWKWSCU-SWLSCSKDSA-N
XLogP2.21
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one with MolForge

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
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(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
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(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-morpholin-4-ylmethanone
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(3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 68819817
(2-hydroxyphenyl)-[4-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 60510046
N-methyl-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-4-carboxamide
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(4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2097564
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[3-methyl-1-(3-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2003930
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2037070
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 163307602) is (3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is Cc1nn(-c2ccccc2)c2sc(C(=O)N3C[C@@H]4CNC(=O)[C@@H]4C3)cc12.
What is the InChIKey of (3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is DQLKSHBSWKWSCU-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-11-14-7-16(18(25)22-9-12-8-20-17(24)15(12)10-22)26-19(14)23(21-11)13-5-3-2-4-6-13/h2-7,12,15H,8-10H2,1H3,(H,20,24)/t12-,15+/m0/s1.
What are the key properties of (3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 366.45 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 163307602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).