N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide

C24H21ClN2O3S3 — CID 43980620

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide (PubChem CID 43980620) has the molecular formula C24H21ClN2O3S3 and a molecular weight of 517.10 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
• PubChem CID: 43980620
• Molecular Formula: C24H21ClN2O3S3
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.04
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide
• SMILES: CC1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C24H21ClN2O3S3/c1-14-6-11-17-20(12-14)32-24(22(17)23-26-18-4-2-3-5-19(18)31-23)27-21(28)13-33(29,30)16-9-7-15(25)8-10-16/h2-5,7-10,14H,6,11-13H2,1H3,(H,27,28)
• InChIKey: GUAUREVJQMVNJB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 76.13 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	517.10
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide (CID 43980620) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide is CC1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide?

The InChIKey is GUAUREVJQMVNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S3/c1-14-6-11-17-20(12-14)32-24(22(17)23-26-18-4-2-3-5-19(18)31-23)27-21(28)13-33(29,30)16-9-7-15(25)8-10-16/h2-5,7-10,14H,6,11-13H2,1H3,(H,27,28).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide has a molecular weight of 517.10 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-chlorophenyl)sulfonylacetamide is sourced from PubChem (CID 43980620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).