N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide

C28H32N2O4S2 — CID 5162496

About N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide

N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide (PubChem CID 5162496) has the molecular formula C28H32N2O4S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
• PubChem CID: 5162496
• Molecular Formula: C28H32N2O4S2
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
• SMILES: COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)S(=O)(=O)C=Cc1ccccc1
• InChI: InChI=1S/C28H32N2O4S2/c1-22-9-11-24(12-10-22)28-25-14-19-35-26(25)13-17-30(28)27(31)21-29(16-6-18-34-2)36(32,33)20-15-23-7-4-3-5-8-23/h3-5,7-12,14-15,19-20,28H,6,13,16-18,21H2,1-2H3
• InChIKey: AYPMGQYHABWBNL-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide?

The IUPAC name of N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide (CID 5162496) is N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide.

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

The canonical SMILES for N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide is COCCCN(CC(=O)N1CCc2sccc2C1c1ccc(C)cc1)S(=O)(=O)C=Cc1ccccc1.

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

The InChIKey is AYPMGQYHABWBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S2/c1-22-9-11-24(12-10-22)28-25-14-19-35-26(25)13-17-30(28)27(31)21-29(16-6-18-34-2)36(32,33)20-15-23-7-4-3-5-8-23/h3-5,7-12,14-15,19-20,28H,6,13,16-18,21H2,1-2H3.

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

N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide has a molecular weight of 524.71 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 5162496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).