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

C23H20ClN3OS2 — CID 3421819

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

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-chlorobenzamide (PubChem CID 3421819) has the molecular formula C23H20ClN3OS2 and a molecular weight of 454.02 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]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-chlorobenzamide
• PubChem CID: 3421819
• Molecular Formula: C23H20ClN3OS2
• Molecular Weight: 454.02 g/mol
• Exact Mass: 453.07
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-chlorobenzamide
• SMILES: CCN1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C23H20ClN3OS2/c1-2-27-12-11-16-19(13-27)30-23(26-21(28)14-7-9-15(24)10-8-14)20(16)22-25-17-5-3-4-6-18(17)29-22/h3-10H,2,11-13H2,1H3,(H,26,28)
• InChIKey: OZEJILUIHNNMFO-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.02
LogP ≤ 5	6.31
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]-4-chlorobenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-chlorobenzamide (CID 3421819) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-chlorobenzamide.

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]-4-chlorobenzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-chlorobenzamide is CCN1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)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]-4-chlorobenzamide?

The InChIKey is OZEJILUIHNNMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS2/c1-2-27-12-11-16-19(13-27)30-23(26-21(28)14-7-9-15(24)10-8-14)20(16)22-25-17-5-3-4-6-18(17)29-22/h3-10H,2,11-13H2,1H3,(H,26,28).

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]-4-chlorobenzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-chlorobenzamide has a molecular weight of 454.02 g/mol, XLogP of 6.31, 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]-4-chlorobenzamide is sourced from PubChem (CID 3421819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).