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

C24H20ClN3O2S3 — CID 41151935

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

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 41151935) has the molecular formula C24H20ClN3O2S3 and a molecular weight of 514.10 g/mol. Its IUPAC name is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
• PubChem CID: 41151935
• Molecular Formula: C24H20ClN3O2S3
• Molecular Weight: 514.10 g/mol
• Exact Mass: 513.04
• IUPAC Name: N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)CSc3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C24H20ClN3O2S3/c1-14(29)28-11-10-17-20(12-28)33-24(22(17)23-26-18-4-2-3-5-19(18)32-23)27-21(30)13-31-16-8-6-15(25)7-9-16/h2-9H,10-13H2,1H3,(H,27,30)
• InChIKey: WHTWXHMJVZFERV-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.10
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide (CID 41151935) is N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide.

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

The canonical SMILES for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide is CC(=O)N1CCc2c(sc(NC(=O)CSc3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is WHTWXHMJVZFERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S3/c1-14(29)28-11-10-17-20(12-28)33-24(22(17)23-26-18-4-2-3-5-19(18)32-23)27-21(30)13-31-16-8-6-15(25)7-9-16/h2-9H,10-13H2,1H3,(H,27,30).

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

N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 514.10 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 41151935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).