N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide

C31H29N3O3S3 — CID 121028669

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

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide (PubChem CID 121028669) has the molecular formula C31H29N3O3S3 and a molecular weight of 587.79 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-[ethyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 121028669
• Molecular Formula: C31H29N3O3S3
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.14
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCC(C)C3)cc1
• InChI: InChI=1S/C31H29N3O3S3/c1-3-34(22-9-5-4-6-10-22)40(36,37)23-16-14-21(15-17-23)29(35)33-31-28(24-18-13-20(2)19-27(24)39-31)30-32-25-11-7-8-12-26(25)38-30/h4-12,14-17,20H,3,13,18-19H2,1-2H3,(H,33,35)
• InChIKey: CDIWRLUOAZNAPK-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	7.62
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-[ethyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide (CID 121028669) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide.

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-[ethyl(phenyl)sulfamoyl]benzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide is CCN(c1ccccc1)S(=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-[ethyl(phenyl)sulfamoyl]benzamide?

The InChIKey is CDIWRLUOAZNAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S3/c1-3-34(22-9-5-4-6-10-22)40(36,37)23-16-14-21(15-17-23)29(35)33-31-28(24-18-13-20(2)19-27(24)39-31)30-32-25-11-7-8-12-26(25)38-30/h4-12,14-17,20H,3,13,18-19H2,1-2H3,(H,33,35).

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-[ethyl(phenyl)sulfamoyl]benzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide has a molecular weight of 587.79 g/mol, XLogP of 7.62, 7 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-[ethyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 121028669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).