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

C11H14ClIN2OS — CID 120657361

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1csc(I)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H13IN2OS.ClH/c12-10-1-7(6-16-10)11(15)14-4-8-2-13-3-9(8)5-14;/h1,6,8-9,13H,2-5H2;1H/t8-,9+;
InChIKeyFVMJSXPIPSFXSH-UFIFRZAQSA-N
MW384.67 g/mol
LogP2.07
Rot. Bonds1

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride (PubChem CID 120657361) has the molecular formula C11H14ClIN2OS and a molecular weight of 384.67 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-iodothiophen-3-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-iodothiophen-3-yl)methanone;hydrochloride
PubChem CID120657361
Molecular FormulaC11H14ClIN2OS
Molecular Weight384.67 g/mol
Exact Mass383.96
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1csc(I)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H13IN2OS.ClH/c12-10-1-7(6-16-10)11(15)14-4-8-2-13-3-9(8)5-14;/h1,6,8-9,13H,2-5H2;1H/t8-,9+;
InChIKeyFVMJSXPIPSFXSH-UFIFRZAQSA-N
XLogP2.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.67
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3,5-dimethylpiperazin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 119564307
[4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 79693177
1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid
CID 79684884
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-iodophenyl)methanone;hydrochloride
CID 120656296
(3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978348
(5-iodothiophen-3-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413710
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
(4-bromopiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 80661761
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[5-(difluoromethyl)furan-3-yl]methanone
CID 59268962
(5-iodothiophen-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470762
[3-(aminomethyl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 119484110
1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118299

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-iodothiophen-3-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-iodothiophen-3-yl)methanone;hydrochloride (CID 120657361) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-iodothiophen-3-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-iodothiophen-3-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-iodothiophen-3-yl)methanone;hydrochloride is Cl.O=C(c1csc(I)c1)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-iodothiophen-3-yl)methanone;hydrochloride?
The InChIKey is FVMJSXPIPSFXSH-UFIFRZAQSA-N. The full InChI is InChI=1S/C11H13IN2OS.ClH/c12-10-1-7(6-16-10)11(15)14-4-8-2-13-3-9(8)5-14;/h1,6,8-9,13H,2-5H2;1H/t8-,9+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride has a molecular weight of 384.67 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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-iodothiophen-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120657361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).