(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

C22H19NO3S2 — CID 9075092

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 9075092) has the molecular formula C22H19NO3S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
• PubChem CID: 9075092
• Molecular Formula: C22H19NO3S2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.08
• IUPAC Name: (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCc2sccc2[C@@H]1c1cccs1
• InChI: InChI=1S/C22H19NO3S2/c24-21(6-4-15-3-5-17-18(14-15)26-11-10-25-17)23-9-7-19-16(8-13-28-19)22(23)20-2-1-12-27-20/h1-6,8,12-14,22H,7,9-11H2/b6-4+/t22-/m1/s1
• InChIKey: DHAVPLCZYFJISL-UKKYDJSUSA-N
• XLogP: 4.77
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (CID 9075092) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCc2sccc2[C@@H]1c1cccs1.

What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?

The InChIKey is DHAVPLCZYFJISL-UKKYDJSUSA-N. The full InChI is InChI=1S/C22H19NO3S2/c24-21(6-4-15-3-5-17-18(14-15)26-11-10-25-17)23-9-7-19-16(8-13-28-19)22(23)20-2-1-12-27-20/h1-6,8,12-14,22H,7,9-11H2/b6-4+/t22-/m1/s1.

What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 409.53 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 9075092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).