1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone

C18H23N3O3S — CID 156610696

IUPAC1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1CC2CN(C(=O)c3cccs3)CC2(C(=O)N2CCCC2)C1
InChIInChI=1S/C18H23N3O3S/c1-13(22)20-9-14-10-21(16(23)15-5-4-8-25-15)12-18(14,11-20)17(24)19-6-2-3-7-19/h4-5,8,14H,2-3,6-7,9-12H2,1H3
InChIKeyJHLJESQTBUHJJK-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.29
Rot. Bonds2

About 1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone

1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone (PubChem CID 156610696) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
PubChem CID156610696
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1CC2CN(C(=O)c3cccs3)CC2(C(=O)N2CCCC2)C1
InChIInChI=1S/C18H23N3O3S/c1-13(22)20-9-14-10-21(16(23)15-5-4-8-25-15)12-18(14,11-20)17(24)19-6-2-3-7-19/h4-5,8,14H,2-3,6-7,9-12H2,1H3
InChIKeyJHLJESQTBUHJJK-UHFFFAOYSA-N
XLogP1.29
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 72908088
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
[(3S)-3-(methylamino)piperidin-1-yl]-thiophen-2-ylmethanone
CID 94475795
[(3R)-3-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 740549
thiophen-2-yl-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48688223
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 8732831
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 65466438
(3-phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 62947421
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27261466

Frequently Asked Questions

What is the IUPAC name of 1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone (CID 156610696) is 1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone is CC(=O)N1CC2CN(C(=O)c3cccs3)CC2(C(=O)N2CCCC2)C1.
What is the InChIKey of 1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The InChIKey is JHLJESQTBUHJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13(22)20-9-14-10-21(16(23)15-5-4-8-25-15)12-18(14,11-20)17(24)19-6-2-3-7-19/h4-5,8,14H,2-3,6-7,9-12H2,1H3.
What are the key properties of 1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone?
1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone has a molecular weight of 361.47 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(pyrrolidine-1-carbonyl)-5-(thiophene-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 156610696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).