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

C27H29ClN2O3S — CID 42773723

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

2-chloro-N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide (PubChem CID 42773723) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is 2-chloro-N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide
• PubChem CID: 42773723
• Molecular Formula: C27H29ClN2O3S
• Molecular Weight: 497.06 g/mol
• Exact Mass: 496.16
• IUPAC Name: 2-chloro-N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide
• SMILES: CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C27H29ClN2O3S/c1-2-33-17-8-15-29(27(32)21-11-6-7-12-23(21)28)19-25(31)30-16-13-24-22(14-18-34-24)26(30)20-9-4-3-5-10-20/h3-7,9-12,14,18,26H,2,8,13,15-17,19H2,1H3
• InChIKey: MKHFHDUUAQVGNQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.06
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide (CID 42773723) is 2-chloro-N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide.

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

The canonical SMILES for 2-chloro-N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide is CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)c1ccccc1Cl.

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

The InChIKey is MKHFHDUUAQVGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-2-33-17-8-15-29(27(32)21-11-6-7-12-23(21)28)19-25(31)30-16-13-24-22(14-18-34-24)26(30)20-9-4-3-5-10-20/h3-7,9-12,14,18,26H,2,8,13,15-17,19H2,1H3.

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

2-chloro-N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide has a molecular weight of 497.06 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzamide is sourced from PubChem (CID 42773723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).