1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone

C18H27N3O2S — CID 97460092

IUPAC1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21
InChIInChI=1S/C18H27N3O2S/c1-13(22)21-15(12-19(2)3)9-14-11-20(7-6-17(14)21)18(23)10-16-5-4-8-24-16/h4-5,8,14-15,17H,6-7,9-12H2,1-3H3/t14-,15+,17+/m1/s1
InChIKeyJHLFGERMRDIERR-VYDXJSESSA-N
MW349.50 g/mol
LogP1.69
Rot. Bonds4

About 1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone

1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone (PubChem CID 97460092) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
PubChem CID97460092
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21
InChIInChI=1S/C18H27N3O2S/c1-13(22)21-15(12-19(2)3)9-14-11-20(7-6-17(14)21)18(23)10-16-5-4-8-24-16/h4-5,8,14-15,17H,6-7,9-12H2,1-3H3/t14-,15+,17+/m1/s1
InChIKeyJHLFGERMRDIERR-VYDXJSESSA-N
XLogP1.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone (CID 97460092) is 1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone is CC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The InChIKey is JHLFGERMRDIERR-VYDXJSESSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(22)21-15(12-19(2)3)9-14-11-20(7-6-17(14)21)18(23)10-16-5-4-8-24-16/h4-5,8,14-15,17H,6-7,9-12H2,1-3H3/t14-,15+,17+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone has a molecular weight of 349.50 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 97460092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).