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

C16H24N2O2S — CID 97365057

IUPAC1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone
SMILESCN(C)C[C@@H]1OC[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]21
InChIInChI=1S/C16H24N2O2S/c1-17(2)9-15-14-3-5-18(8-13(14)10-20-15)16(19)7-12-4-6-21-11-12/h4,6,11,13-15H,3,5,7-10H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeySYXQAYVAGXPNHW-KKUMJFAQSA-N
MW308.45 g/mol
LogP1.72
Rot. Bonds4

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

1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone (PubChem CID 97365057) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone
PubChem CID97365057
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone
SMILESCN(C)C[C@@H]1OC[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]21
InChIInChI=1S/C16H24N2O2S/c1-17(2)9-15-14-3-5-18(8-13(14)10-20-15)16(19)7-12-4-6-21-11-12/h4,6,11,13-15H,3,5,7-10H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeySYXQAYVAGXPNHW-KKUMJFAQSA-N
XLogP1.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone (CID 97365057) is 1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone is CN(C)C[C@@H]1OC[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]21.
What is the InChIKey of 1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone?
The InChIKey is SYXQAYVAGXPNHW-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-17(2)9-15-14-3-5-18(8-13(14)10-20-15)16(19)7-12-4-6-21-11-12/h4,6,11,13-15H,3,5,7-10H2,1-2H3/t13-,14-,15-/m0/s1.
What are the key properties of 1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone?
1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone has a molecular weight of 308.45 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97365057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).