1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone

C16H25N3OS — CID 97458892

IUPAC1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
SMILESCN(C)CCN1CC[C@H]2[C@@H]1CCN2C(=O)Cc1ccsc1
InChIInChI=1S/C16H25N3OS/c1-17(2)8-9-18-6-3-15-14(18)4-7-19(15)16(20)11-13-5-10-21-12-13/h5,10,12,14-15H,3-4,6-9,11H2,1-2H3/t14-,15-/m0/s1
InChIKeyNEKDZFWFYGRYRS-GJZGRUSLSA-N
MW307.46 g/mol
LogP1.53
Rot. Bonds5

About 1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone

1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone (PubChem CID 97458892) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
PubChem CID97458892
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
SMILESCN(C)CCN1CC[C@H]2[C@@H]1CCN2C(=O)Cc1ccsc1
InChIInChI=1S/C16H25N3OS/c1-17(2)8-9-18-6-3-15-14(18)4-7-19(15)16(20)11-13-5-10-21-12-13/h5,10,12,14-15H,3-4,6-9,11H2,1-2H3/t14-,15-/m0/s1
InChIKeyNEKDZFWFYGRYRS-GJZGRUSLSA-N
XLogP1.53
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
CID 97458981
2-methyl-1-(2-thiophen-3-ylacetyl)piperidine-4-carboxylic acid
CID 106742061
(4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124806
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 102738389
1-(2-methylpiperazin-1-yl)-2-thiophen-3-ylethanone;hydrochloride
CID 71639491
1-[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155859451
1-[(3aS,5R,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 97461117
(3-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methanone
CID 118752972
1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbaldehyde
CID 86196085
1-[(2S)-2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 125014018
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
(3S,6R)-6-methyl-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94200571

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone (CID 97458892) is 1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone is CN(C)CCN1CC[C@H]2[C@@H]1CCN2C(=O)Cc1ccsc1.
What is the InChIKey of 1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone?
The InChIKey is NEKDZFWFYGRYRS-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-17(2)8-9-18-6-3-15-14(18)4-7-19(15)16(20)11-13-5-10-21-12-13/h5,10,12,14-15H,3-4,6-9,11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone?
1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone has a molecular weight of 307.46 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97458892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).