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

C30H27N3O4S3 — CID 121043204

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

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121043204) has the molecular formula C30H27N3O4S3 and a molecular weight of 589.76 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 121043204
• Molecular Formula: C30H27N3O4S3
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCC(C)C4)c2)cc1
• InChI: InChI=1S/C30H27N3O4S3/c1-18-10-15-23-26(16-18)39-30(27(23)29-31-24-8-3-4-9-25(24)38-29)32-28(34)19-6-5-7-20(17-19)33-40(35,36)22-13-11-21(37-2)12-14-22/h3-9,11-14,17-18,33H,10,15-16H2,1-2H3,(H,32,34)
• InChIKey: BIHNFLFHGVYJFC-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-3-[(4-methoxyphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121043204) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)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]-3-[(4-methoxyphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide is COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCC(C)C4)c2)cc1.

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

The InChIKey is BIHNFLFHGVYJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4S3/c1-18-10-15-23-26(16-18)39-30(27(23)29-31-24-8-3-4-9-25(24)38-29)32-28(34)19-6-5-7-20(17-19)33-40(35,36)22-13-11-21(37-2)12-14-22/h3-9,11-14,17-18,33H,10,15-16H2,1-2H3,(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]-3-[(4-methoxyphenyl)sulfonylamino]benzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 589.76 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 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-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121043204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).