(3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C21H21N3O3S — CID 120683199

IUPAC(3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc12
InChIInChI=1S/C21H21N3O3S/c1-13-16-10-17(28-19(16)24(22-13)15-7-3-2-4-8-15)18(25)23-11-14-6-5-9-21(14,12-23)20(26)27/h2-4,7-8,10,14H,5-6,9,11-12H2,1H3,(H,26,27)/t14-,21+/m0/s1
InChIKeyFUTGLGUZRQNLPA-LHSJRXKWSA-N
MW395.48 g/mol
LogP3.72
Rot. Bonds3

About (3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683199) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683199
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc12
InChIInChI=1S/C21H21N3O3S/c1-13-16-10-17(28-19(16)24(22-13)15-7-3-2-4-8-15)18(25)23-11-14-6-5-9-21(14,12-23)20(26)27/h2-4,7-8,10,14H,5-6,9,11-12H2,1H3,(H,26,27)/t14-,21+/m0/s1
InChIKeyFUTGLGUZRQNLPA-LHSJRXKWSA-N
XLogP3.72
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

azepan-1-yl-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 939101
(3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 68819817
(2,6-dimethylmorpholin-4-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 4083726
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-morpholin-4-ylmethanone
CID 617776
N-methyl-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 42408226
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577410
(4-benzylpiperidin-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2021812
(4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2097564
(2-hydroxyphenyl)-[4-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 60510046
(3aS,6aR)-2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683685
(5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 126445585
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683199) is (3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1nn(-c2ccccc2)c2sc(C(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)cc12.
What is the InChIKey of (3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is FUTGLGUZRQNLPA-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-16-10-17(28-19(16)24(22-13)15-7-3-2-4-8-15)18(25)23-11-14-6-5-9-21(14,12-23)20(26)27/h2-4,7-8,10,14H,5-6,9,11-12H2,1H3,(H,26,27)/t14-,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).