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

C29H24ClN3O3S3 — CID 43980627

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide (PubChem CID 43980627) has the molecular formula C29H24ClN3O3S3 and a molecular weight of 594.18 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
• PubChem CID: 43980627
• Molecular Formula: C29H24ClN3O3S3
• Molecular Weight: 594.18 g/mol
• Exact Mass: 593.07
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
• SMILES: O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C29H24ClN3O3S3/c30-20-10-12-21(13-11-20)39(35,36)18-26(34)32-29-27(28-31-23-8-4-5-9-24(23)37-28)22-14-15-33(17-25(22)38-29)16-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,32,34)
• InChIKey: HLEWGMKXGUGBRI-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.18
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide (CID 43980627) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide is O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2.

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

The InChIKey is HLEWGMKXGUGBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3S3/c30-20-10-12-21(13-11-20)39(35,36)18-26(34)32-29-27(28-31-23-8-4-5-9-24(23)37-28)22-14-15-33(17-25(22)38-29)16-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,32,34).

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

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide has a molecular weight of 594.18 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfonylacetamide is sourced from PubChem (CID 43980627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).