N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide

C23H19Cl2N3OS2 — CID 4548799

About N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide (PubChem CID 4548799) has the molecular formula C23H19Cl2N3OS2 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide
• PubChem CID: 4548799
• Molecular Formula: C23H19Cl2N3OS2
• Molecular Weight: 488.47 g/mol
• Exact Mass: 487.03
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide
• SMILES: CCN1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C23H19Cl2N3OS2/c1-2-28-10-9-15-19(12-28)31-23(27-21(29)14-8-7-13(24)11-16(14)25)20(15)22-26-17-5-3-4-6-18(17)30-22/h3-8,11H,2,9-10,12H2,1H3,(H,27,29)
• InChIKey: NBTGOGSMFQWNJT-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide (CID 4548799) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide is CCN1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide?

The InChIKey is NBTGOGSMFQWNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3OS2/c1-2-28-10-9-15-19(12-28)31-23(27-21(29)14-8-7-13(24)11-16(14)25)20(15)22-26-17-5-3-4-6-18(17)30-22/h3-8,11H,2,9-10,12H2,1H3,(H,27,29).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide has a molecular weight of 488.47 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 4548799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).