4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide

C25H23Cl3N2O2S — CID 67359650

About 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide

4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide (PubChem CID 67359650) has the molecular formula C25H23Cl3N2O2S and a molecular weight of 521.90 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide
• PubChem CID: 67359650
• Molecular Formula: C25H23Cl3N2O2S
• Molecular Weight: 521.90 g/mol
• Exact Mass: 520.05
• IUPAC Name: 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide
• SMILES: O=C(CCC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)NCCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H23Cl3N2O2S/c26-18-4-2-17(3-5-18)25-19-11-14-33-22(19)10-13-30(25)24(32)8-7-23(31)29-12-9-16-1-6-20(27)21(28)15-16/h1-6,11,14-15,25H,7-10,12-13H2,(H,29,31)
• InChIKey: IKONLIGWGDTJID-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.90
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide (CID 67359650) is 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide.

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

The canonical SMILES for 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide is O=C(CCC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1)NCCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is IKONLIGWGDTJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3N2O2S/c26-18-4-2-17(3-5-18)25-19-11-14-33-22(19)10-13-30(25)24(32)8-7-23(31)29-12-9-16-1-6-20(27)21(28)15-16/h1-6,11,14-15,25H,7-10,12-13H2,(H,29,31).

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

4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide has a molecular weight of 521.90 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-[2-(3,4-dichlorophenyl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 67359650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).