N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide

C25H24ClN3O4S — CID 3598077

About N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide (PubChem CID 3598077) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide
• PubChem CID: 3598077
• Molecular Formula: C25H24ClN3O4S
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.12
• IUPAC Name: N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide
• SMILES: CCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H24ClN3O4S/c1-2-13-27(25(31)18-5-9-20(10-6-18)29(32)33)16-23(30)28-14-11-22-21(12-15-34-22)24(28)17-3-7-19(26)8-4-17/h3-10,12,15,24H,2,11,13-14,16H2,1H3
• InChIKey: WXAKMQBYBCGBFN-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide (CID 3598077) is N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide.

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

The canonical SMILES for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide is CCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is WXAKMQBYBCGBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-2-13-27(25(31)18-5-9-20(10-6-18)29(32)33)16-23(30)28-14-11-22-21(12-15-34-22)24(28)17-3-7-19(26)8-4-17/h3-10,12,15,24H,2,11,13-14,16H2,1H3.

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

N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide has a molecular weight of 498.00 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide is sourced from PubChem (CID 3598077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).