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

C29H34N2O2S2 — CID 42779515

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

N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide (PubChem CID 42779515) has the molecular formula C29H34N2O2S2 and a molecular weight of 506.74 g/mol. Its IUPAC name is N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide
• PubChem CID: 42779515
• Molecular Formula: C29H34N2O2S2
• Molecular Weight: 506.74 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide
• SMILES: CCCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)CSc1ccccc1
• InChI: InChI=1S/C29H34N2O2S2/c1-3-4-10-17-30(28(33)21-35-23-12-6-5-7-13-23)20-27(32)31-18-15-26-25(16-19-34-26)29(31)24-14-9-8-11-22(24)2/h5-9,11-14,16,19,29H,3-4,10,15,17-18,20-21H2,1-2H3
• InChIKey: RMHAUMAJICVEHF-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.74
LogP ≤ 5	6.34
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-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide?

The IUPAC name of N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide (CID 42779515) is N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide.

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

The canonical SMILES for N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide is CCCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)CSc1ccccc1.

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

The InChIKey is RMHAUMAJICVEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2S2/c1-3-4-10-17-30(28(33)21-35-23-12-6-5-7-13-23)20-27(32)31-18-15-26-25(16-19-34-26)29(31)24-14-9-8-11-22(24)2/h5-9,11-14,16,19,29H,3-4,10,15,17-18,20-21H2,1-2H3.

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

N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide has a molecular weight of 506.74 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 42779515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).