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

C25H23Cl2N3O4S — CID 5031833

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

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide (PubChem CID 5031833) has the molecular formula C25H23Cl2N3O4S and a molecular weight of 532.45 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]-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
• PubChem CID: 5031833
• Molecular Formula: C25H23Cl2N3O4S
• Molecular Weight: 532.45 g/mol
• Exact Mass: 531.08
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H23Cl2N3O4S/c1-15(2)29(25(32)16-3-6-18(7-4-16)30(33)34)14-23(31)28-11-9-22-20(10-12-35-22)24(28)19-8-5-17(26)13-21(19)27/h3-8,10,12-13,15,24H,9,11,14H2,1-2H3
• InChIKey: FFXVUDYOXIHILN-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	5.99
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-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide (CID 5031833) is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide.

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]-4-nitro-N-propan-2-ylbenzamide?

The canonical SMILES for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FFXVUDYOXIHILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O4S/c1-15(2)29(25(32)16-3-6-18(7-4-16)30(33)34)14-23(31)28-11-9-22-20(10-12-35-22)24(28)19-8-5-17(26)13-21(19)27/h3-8,10,12-13,15,24H,9,11,14H2,1-2H3.

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]-4-nitro-N-propan-2-ylbenzamide?

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 532.45 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 5031833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).