[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride

C15H16ClN3O3S — CID 120658742

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H15N3O3S.ClH/c19-15(17-7-10-5-16-6-11(10)8-17)14-4-9-3-12(18(20)21)1-2-13(9)22-14;/h1-4,10-11,16H,5-8H2;1H/t10-,11+;
InChIKeyRYUNEKONVXXMBW-NJJJQDLFSA-N
MW353.83 g/mol
LogP2.52
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride (PubChem CID 120658742) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
PubChem CID120658742
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H15N3O3S.ClH/c19-15(17-7-10-5-16-6-11(10)8-17)14-4-9-3-12(18(20)21)1-2-13(9)22-14;/h1-4,10-11,16H,5-8H2;1H/t10-,11+;
InChIKeyRYUNEKONVXXMBW-NJJJQDLFSA-N
XLogP2.52
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride with MolForge

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Related Compounds

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(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996833
5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
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[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride
CID 120656643
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
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3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
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ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
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CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride (CID 120658742) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride is Cl.O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride?
The InChIKey is RYUNEKONVXXMBW-NJJJQDLFSA-N. The full InChI is InChI=1S/C15H15N3O3S.ClH/c19-15(17-7-10-5-16-6-11(10)8-17)14-4-9-3-12(18(20)21)1-2-13(9)22-14;/h1-4,10-11,16H,5-8H2;1H/t10-,11+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride has a molecular weight of 353.83 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120658742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).