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

C12H16N2O2S — CID 81122591

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H16N2O2S/c1-16-10-3-5-17-11(10)12(15)14-4-2-8-6-13-7-9(8)14/h3,5,8-9,13H,2,4,6-7H2,1H3/t8-,9+/m0/s1
InChIKeyKWLGKOQCWPQYLQ-DTWKUNHWSA-N
MW252.34 g/mol
LogP1.19
Rot. Bonds2

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

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone (PubChem CID 81122591) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone
PubChem CID81122591
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H16N2O2S/c1-16-10-3-5-17-11(10)12(15)14-4-2-8-6-13-7-9(8)14/h3,5,8-9,13H,2,4,6-7H2,1H3/t8-,9+/m0/s1
InChIKeyKWLGKOQCWPQYLQ-DTWKUNHWSA-N
XLogP1.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 80640867
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methoxythiophen-2-yl)methanone
CID 81118727
(3-methoxythiophen-2-yl)-(2-propan-2-ylpiperazin-1-yl)methanone
CID 82247226
[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 129430320
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103403503
1-(3-methoxythiophene-2-carbonyl)-N,N-dimethylpiperazine-2-carboxamide
CID 81118721
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 81117693
(2S)-1-(3-methoxythiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 81126515
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
CID 70708030
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3,4-dimethylphenyl)methanone
CID 43594813
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 81122408
1-[2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl]-3-methoxypyridin-2-one;hydrochloride
CID 154899860

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone (CID 81122591) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone is COc1ccsc1C(=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone?
The InChIKey is KWLGKOQCWPQYLQ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-16-10-3-5-17-11(10)12(15)14-4-2-8-6-13-7-9(8)14/h3,5,8-9,13H,2,4,6-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone has a molecular weight of 252.34 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-methoxythiophen-2-yl)methanone is sourced from PubChem (CID 81122591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).