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

C28H29F3N2O3S — CID 3489334

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

N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 3489334) has the molecular formula C28H29F3N2O3S and a molecular weight of 530.61 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]-4-(trifluoromethyl)benzamide.

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]-4-(trifluoromethyl)benzamide
• PubChem CID: 3489334
• Molecular Formula: C28H29F3N2O3S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.19
• IUPAC Name: N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-(trifluoromethyl)benzamide
• SMILES: CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H29F3N2O3S/c1-2-36-17-6-15-32(27(35)21-9-11-22(12-10-21)28(29,30)31)19-25(34)33-16-13-24-23(14-18-37-24)26(33)20-7-4-3-5-8-20/h3-5,7-12,14,18,26H,2,6,13,15-17,19H2,1H3
• InChIKey: HNPKNOMTTVBSNS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	5.81
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 N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-(trifluoromethyl)benzamide?

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]-4-(trifluoromethyl)benzamide (CID 3489334) is N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-(trifluoromethyl)benzamide.

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]-4-(trifluoromethyl)benzamide?

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]-4-(trifluoromethyl)benzamide is CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1.

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]-4-(trifluoromethyl)benzamide?

The InChIKey is HNPKNOMTTVBSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O3S/c1-2-36-17-6-15-32(27(35)21-9-11-22(12-10-21)28(29,30)31)19-25(34)33-16-13-24-23(14-18-37-24)26(33)20-7-4-3-5-8-20/h3-5,7-12,14,18,26H,2,6,13,15-17,19H2,1H3.

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]-4-(trifluoromethyl)benzamide?

N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 530.61 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3489334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).