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

C16H22N2OS — CID 97458981

IUPAC1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CC[C@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C16H22N2OS/c19-16(9-13-5-8-20-11-13)18-7-4-14-15(18)3-6-17(14)10-12-1-2-12/h5,8,11-12,14-15H,1-4,6-7,9-10H2/t14-,15+/m0/s1
InChIKeyXPKGKPQQWAJYGZ-LSDHHAIUSA-N
MW290.43 g/mol
LogP2.38
Rot. Bonds4

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

1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone (PubChem CID 97458981) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
PubChem CID97458981
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CC[C@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C16H22N2OS/c19-16(9-13-5-8-20-11-13)18-7-4-14-15(18)3-6-17(14)10-12-1-2-12/h5,8,11-12,14-15H,1-4,6-7,9-10H2/t14-,15+/m0/s1
InChIKeyXPKGKPQQWAJYGZ-LSDHHAIUSA-N
XLogP2.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone 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-[(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
1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155828290
1-[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97421669
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 97459002
2-methyl-1-(2-thiophen-3-ylacetyl)piperidine-4-carboxylic acid
CID 106742061
1-[(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 124788320
(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-thiophen-3-ylacetyl)pyrrolidine-2-carbaldehyde
CID 86196085
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylthiophen-2-yl)methanone
CID 97458979
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone (CID 97458981) is 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CC[C@H]2[C@H]1CCN2CC1CC1.
What is the InChIKey of 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone?
The InChIKey is XPKGKPQQWAJYGZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22N2OS/c19-16(9-13-5-8-20-11-13)18-7-4-14-15(18)3-6-17(14)10-12-1-2-12/h5,8,11-12,14-15H,1-4,6-7,9-10H2/t14-,15+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone?
1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone has a molecular weight of 290.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97458981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).