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

C25H24N2O3S3 — CID 44989692

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

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide (PubChem CID 44989692) has the molecular formula C25H24N2O3S3 and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide
• PubChem CID: 44989692
• Molecular Formula: C25H24N2O3S3
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.09
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide
• SMILES: CCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCC(C)C3)cc1
• InChI: InChI=1S/C25H24N2O3S3/c1-3-33(29,30)17-11-9-16(10-12-17)23(28)27-25-22(18-13-8-15(2)14-21(18)32-25)24-26-19-6-4-5-7-20(19)31-24/h4-7,9-12,15H,3,8,13-14H2,1-2H3,(H,27,28)
• InChIKey: OHOJELONJWYMHF-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	6.20
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]-4-ethylsulfonylbenzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide (CID 44989692) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCC(C)C3)cc1.

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

The InChIKey is OHOJELONJWYMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S3/c1-3-33(29,30)17-11-9-16(10-12-17)23(28)27-25-22(18-13-8-15(2)14-21(18)32-25)24-26-19-6-4-5-7-20(19)31-24/h4-7,9-12,15H,3,8,13-14H2,1-2H3,(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]-4-ethylsulfonylbenzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethylsulfonylbenzamide has a molecular weight of 496.68 g/mol, XLogP of 6.20, 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]-4-ethylsulfonylbenzamide is sourced from PubChem (CID 44989692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).