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

C28H22FN3O3S3 — CID 121040865

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

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 121040865) has the molecular formula C28H22FN3O3S3 and a molecular weight of 563.70 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
• PubChem CID: 121040865
• Molecular Formula: C28H22FN3O3S3
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.08
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
• SMILES: O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C28H22FN3O3S3/c29-17-13-15-18(16-14-17)38(34,35)32-21-9-3-1-7-19(21)26(33)31-28-25(20-8-2-5-11-23(20)36-28)27-30-22-10-4-6-12-24(22)37-27/h1,3-4,6-7,9-10,12-16,32H,2,5,8,11H2,(H,31,33)
• InChIKey: PVKXHMDPGJGRHJ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	7.10
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)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide (CID 121040865) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide is O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccccc1NS(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is PVKXHMDPGJGRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3S3/c29-17-13-15-18(16-14-17)38(34,35)32-21-9-3-1-7-19(21)26(33)31-28-25(20-8-2-5-11-23(20)36-28)27-30-22-10-4-6-12-24(22)37-27/h1,3-4,6-7,9-10,12-16,32H,2,5,8,11H2,(H,31,33).

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

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 563.70 g/mol, XLogP of 7.10, 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)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121040865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).