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

C27H26Cl3N3O4S — CID 3458441

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

4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-pentylbenzamide (PubChem CID 3458441) has the molecular formula C27H26Cl3N3O4S and a molecular weight of 594.95 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-pentylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-pentylbenzamide
• PubChem CID: 3458441
• Molecular Formula: C27H26Cl3N3O4S
• Molecular Weight: 594.95 g/mol
• Exact Mass: 593.07
• IUPAC Name: 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-pentylbenzamide
• SMILES: CCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H26Cl3N3O4S/c1-2-3-4-11-31(27(35)17-5-8-21(29)23(14-17)33(36)37)16-25(34)32-12-9-24-20(10-13-38-24)26(32)19-7-6-18(28)15-22(19)30/h5-8,10,13-15,26H,2-4,9,11-12,16H2,1H3
• InChIKey: QFEJEFMJGWZPHN-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.95
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-pentylbenzamide?

The IUPAC name of 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-pentylbenzamide (CID 3458441) is 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-pentylbenzamide.

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

The canonical SMILES for 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-pentylbenzamide is CCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is QFEJEFMJGWZPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl3N3O4S/c1-2-3-4-11-31(27(35)17-5-8-21(29)23(14-17)33(36)37)16-25(34)32-12-9-24-20(10-13-38-24)26(32)19-7-6-18(28)15-22(19)30/h5-8,10,13-15,26H,2-4,9,11-12,16H2,1H3.

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

4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-pentylbenzamide has a molecular weight of 594.95 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitro-N-pentylbenzamide is sourced from PubChem (CID 3458441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).