N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C28H30N2O5S — CID 3641835

About N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3641835) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3641835
• Molecular Formula: C28H30N2O5S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.19
• IUPAC Name: N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N2O5S/c1-2-33-15-6-13-29(28(32)21-9-10-23-24(17-21)35-19-34-23)18-26(31)30-14-11-25-22(12-16-36-25)27(30)20-7-4-3-5-8-20/h3-5,7-10,12,16-17,27H,2,6,11,13-15,18-19H2,1H3
• InChIKey: CIZVUESSFIEQDJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 3641835) is N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide is CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is CIZVUESSFIEQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-2-33-15-6-13-29(28(32)21-9-10-23-24(17-21)35-19-34-23)18-26(31)30-14-11-25-22(12-16-36-25)27(30)20-7-4-3-5-8-20/h3-5,7-10,12,16-17,27H,2,6,11,13-15,18-19H2,1H3.

What are the key properties of N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?

N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 506.62 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3641835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).