1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone

C18H19NO3S — CID 94016778

About 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 94016778) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
• PubChem CID: 94016778
• Molecular Formula: C18H19NO3S
• Molecular Weight: 329.42 g/mol
• Exact Mass: 329.11
• IUPAC Name: 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
• SMILES: O=C(Cc1cccs1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19NO3S/c20-18(12-14-3-2-10-23-14)19-7-1-4-15(19)13-5-6-16-17(11-13)22-9-8-21-16/h2-3,5-6,10-11,15H,1,4,7-9,12H2/t15-/m0/s1
• InChIKey: IZGYHKIQBNBDQW-HNNXBMFYSA-N
• XLogP: 3.43
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.42
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?

The IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 94016778) is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

What is the SMILES notation for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?

The canonical SMILES for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCC[C@H]1c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?

The InChIKey is IZGYHKIQBNBDQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(12-14-3-2-10-23-14)19-7-1-4-15(19)13-5-6-16-17(11-13)22-9-8-21-16/h2-3,5-6,10-11,15H,1,4,7-9,12H2/t15-/m0/s1.

What are the key properties of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 329.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 94016778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).