N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide

C29H32N2O4S — CID 24717558

About N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide

N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide (PubChem CID 24717558) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 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-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 24717558
• Molecular Formula: C29H32N2O4S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.21
• IUPAC Name: N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
• SMILES: CCCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H32N2O4S/c1-3-4-7-14-30(29(33)21-10-11-24-25(17-21)35-19-34-24)18-27(32)31-15-12-26-23(13-16-36-26)28(31)22-9-6-5-8-20(22)2/h5-6,8-11,13,16-17,28H,3-4,7,12,14-15,18-19H2,1-2H3
• InChIKey: SCWLZGOMKRTFIB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	5.59
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-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide (CID 24717558) is N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide.

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-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide is CCCCCN(CC(=O)N1CCc2sccc2C1c1ccccc1C)C(=O)c1ccc2c(c1)OCO2.

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-1,3-benzodioxole-5-carboxamide?

The InChIKey is SCWLZGOMKRTFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-3-4-7-14-30(29(33)21-10-11-24-25(17-21)35-19-34-24)18-27(32)31-15-12-26-23(13-16-36-26)28(31)22-9-6-5-8-20(22)2/h5-6,8-11,13,16-17,28H,3-4,7,12,14-15,18-19H2,1-2H3.

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-1,3-benzodioxole-5-carboxamide?

N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 504.65 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24717558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).