1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C20H24N2OS — CID 92550017

IUPAC1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3ccccc3)CC[C@@H]21
InChIInChI=1S/C20H24N2OS/c1-15(23)22-13-18(17-8-10-24-14-17)19-12-21(9-7-20(19)22)11-16-5-3-2-4-6-16/h2-6,8,10,14,18-20H,7,9,11-13H2,1H3/t18-,19-,20-/m0/s1
InChIKeyIUMUXNIYMHBKSD-UFYCRDLUSA-N
MW340.49 g/mol
LogP3.58
Rot. Bonds3

About 1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 92550017) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID92550017
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3ccccc3)CC[C@@H]21
InChIInChI=1S/C20H24N2OS/c1-15(23)22-13-18(17-8-10-24-14-17)19-12-21(9-7-20(19)22)11-16-5-3-2-4-6-16/h2-6,8,10,14,18-20H,7,9,11-13H2,1H3/t18-,19-,20-/m0/s1
InChIKeyIUMUXNIYMHBKSD-UFYCRDLUSA-N
XLogP3.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 92550017) is 1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1C[C@@H](c2ccsc2)[C@@H]2CN(Cc3ccccc3)CC[C@@H]21.
What is the InChIKey of 1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is IUMUXNIYMHBKSD-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-15(23)22-13-18(17-8-10-24-14-17)19-12-21(9-7-20(19)22)11-16-5-3-2-4-6-16/h2-6,8,10,14,18-20H,7,9,11-13H2,1H3/t18-,19-,20-/m0/s1.
What are the key properties of 1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 340.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,7aS)-5-benzyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 92550017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).