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

C17H20N4OS — CID 97459415

IUPAC1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
SMILESCc1ccc(N2CC[C@@H]3[C@@H]2CCN3C(=O)Cc2ccsc2)nn1
InChIInChI=1S/C17H20N4OS/c1-12-2-3-16(19-18-12)20-7-4-15-14(20)5-8-21(15)17(22)10-13-6-9-23-11-13/h2-3,6,9,11,14-15H,4-5,7-8,10H2,1H3/t14-,15+/m0/s1
InChIKeyMIEUHYSAWODGAC-LSDHHAIUSA-N
MW328.44 g/mol
LogP2.27
Rot. Bonds3

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

1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone (PubChem CID 97459415) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
PubChem CID97459415
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
SMILESCc1ccc(N2CC[C@@H]3[C@@H]2CCN3C(=O)Cc2ccsc2)nn1
InChIInChI=1S/C17H20N4OS/c1-12-2-3-16(19-18-12)20-7-4-15-14(20)5-8-21(15)17(22)10-13-6-9-23-11-13/h2-3,6,9,11,14-15H,4-5,7-8,10H2,1H3/t14-,15+/m0/s1
InChIKeyMIEUHYSAWODGAC-LSDHHAIUSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-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-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone (CID 97459415) is 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-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-(6-methylpyridazin-3-yl)-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-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone is Cc1ccc(N2CC[C@@H]3[C@@H]2CCN3C(=O)Cc2ccsc2)nn1.
What is the InChIKey of 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone?
The InChIKey is MIEUHYSAWODGAC-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-12-2-3-16(19-18-12)20-7-4-15-14(20)5-8-21(15)17(22)10-13-6-9-23-11-13/h2-3,6,9,11,14-15H,4-5,7-8,10H2,1H3/t14-,15+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone?
1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone has a molecular weight of 328.44 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97459415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).