(E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C20H21NO3S — CID 9291371

About (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 9291371) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
• PubChem CID: 9291371
• Molecular Formula: C20H21NO3S
• Molecular Weight: 355.46 g/mol
• Exact Mass: 355.12
• IUPAC Name: (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
• SMILES: Cc1ccsc1/C=C/C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21NO3S/c1-14-8-12-25-19(14)6-7-20(22)21-9-2-3-16(21)15-4-5-17-18(13-15)24-11-10-23-17/h4-8,12-13,16H,2-3,9-11H2,1H3/b7-6+/t16-/m1/s1
• InChIKey: FVXLWGYSWPKJQC-FYCOFBDGSA-N
• XLogP: 4.20
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.46
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 9291371) is (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2.

What is the InChIKey of (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?

The InChIKey is FVXLWGYSWPKJQC-FYCOFBDGSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14-8-12-25-19(14)6-7-20(22)21-9-2-3-16(21)15-4-5-17-18(13-15)24-11-10-23-17/h4-8,12-13,16H,2-3,9-11H2,1H3/b7-6+/t16-/m1/s1.

What are the key properties of (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?

(E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 355.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 9291371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).