N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride

C23H23Cl2N3O3S — CID 19093856

About N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride

N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride (PubChem CID 19093856) has the molecular formula C23H23Cl2N3O3S and a molecular weight of 492.43 g/mol. Its IUPAC name is N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride
• PubChem CID: 19093856
• Molecular Formula: C23H23Cl2N3O3S
• Molecular Weight: 492.43 g/mol
• Exact Mass: 491.08
• IUPAC Name: N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride
• SMILES: CC1Cc2ccsc2C(c2ccc(Cl)cc2)N1CCNC(=O)c1ccc([N+](=O)[O-])cc1.Cl
• InChI: InChI=1S/C23H22ClN3O3S.ClH/c1-15-14-18-10-13-31-22(18)21(16-2-6-19(24)7-3-16)26(15)12-11-25-23(28)17-4-8-20(9-5-17)27(29)30;/h2-10,13,15,21H,11-12,14H2,1H3,(H,25,28);1H
• InChIKey: ATBURZOXSLEKLU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.43
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
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-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride?

The IUPAC name of N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride (CID 19093856) is N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride.

What is the SMILES notation for N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride?

The canonical SMILES for N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride is CC1Cc2ccsc2C(c2ccc(Cl)cc2)N1CCNC(=O)c1ccc([N+](=O)[O-])cc1.Cl.

What is the InChIKey of N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride?

The InChIKey is ATBURZOXSLEKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S.ClH/c1-15-14-18-10-13-31-22(18)21(16-2-6-19(24)7-3-16)26(15)12-11-25-23(28)17-4-8-20(9-5-17)27(29)30;/h2-10,13,15,21H,11-12,14H2,1H3,(H,25,28);1H.

What are the key properties of N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride?

N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride has a molecular weight of 492.43 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 19093856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).