N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide

C24H30Cl2N2O3S — CID 3978669

About N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide (PubChem CID 3978669) has the molecular formula C24H30Cl2N2O3S and a molecular weight of 497.49 g/mol. Its IUPAC name is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide
• PubChem CID: 3978669
• Molecular Formula: C24H30Cl2N2O3S
• Molecular Weight: 497.49 g/mol
• Exact Mass: 496.14
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide
• SMILES: CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)C(=O)C(C)C
• InChI: InChI=1S/C24H30Cl2N2O3S/c1-4-31-12-5-10-27(24(30)16(2)3)15-22(29)28-11-8-21-19(9-13-32-21)23(28)18-7-6-17(25)14-20(18)26/h6-7,9,13-14,16,23H,4-5,8,10-12,15H2,1-3H3
• InChIKey: KJJKGWGDFDKORX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.49
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 N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide?

The IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide (CID 3978669) is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide.

What is the SMILES notation for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide?

The canonical SMILES for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide is CCOCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)C(=O)C(C)C.

What is the InChIKey of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide?

The InChIKey is KJJKGWGDFDKORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O3S/c1-4-31-12-5-10-27(24(30)16(2)3)15-22(29)28-11-8-21-19(9-13-32-21)23(28)18-7-6-17(25)14-20(18)26/h6-7,9,13-14,16,23H,4-5,8,10-12,15H2,1-3H3.

What are the key properties of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide?

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide has a molecular weight of 497.49 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 N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-ethoxypropyl)-2-methylpropanamide is sourced from PubChem (CID 3978669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).