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

C30H27N3O3S3 — CID 121043960

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

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121043960) has the molecular formula C30H27N3O3S3 and a molecular weight of 573.77 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-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 121043960
• Molecular Formula: C30H27N3O3S3
• Molecular Weight: 573.77 g/mol
• Exact Mass: 573.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCC(C)C4)cc2)cc1
• InChI: InChI=1S/C30H27N3O3S3/c1-18-7-14-22(15-8-18)39(35,36)33-21-12-10-20(11-13-21)28(34)32-30-27(23-16-9-19(2)17-26(23)38-30)29-31-24-5-3-4-6-25(24)37-29/h3-8,10-15,19,33H,9,16-17H2,1-2H3,(H,32,34)
• InChIKey: VMZQRGSDHBNQOC-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.77
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
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-[(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 121043960) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]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-[(4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCC(C)C4)cc2)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-[(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is VMZQRGSDHBNQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3S3/c1-18-7-14-22(15-8-18)39(35,36)33-21-12-10-20(11-13-21)28(34)32-30-27(23-16-9-19(2)17-26(23)38-30)29-31-24-5-3-4-6-25(24)37-29/h3-8,10-15,19,33H,9,16-17H2,1-2H3,(H,32,34).

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-[(4-methylphenyl)sulfonylamino]benzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 573.77 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 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-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121043960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).