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

C24H21FN2OS2 — CID 41099900

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

N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 41099900) has the molecular formula C24H21FN2OS2 and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 41099900
• Molecular Formula: C24H21FN2OS2
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.11
• IUPAC Name: N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide
• SMILES: C[C@H]1CCc2c(sc(NC(=O)Cc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C24H21FN2OS2/c1-14-6-11-17-20(12-14)30-24(27-21(28)13-15-7-9-16(25)10-8-15)22(17)23-26-18-4-2-3-5-19(18)29-23/h2-5,7-10,14H,6,11-13H2,1H3,(H,27,28)/t14-/m0/s1
• InChIKey: FZPGLTFKUUHMAB-AWEZNQCLSA-N
• XLogP: 6.47
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide (CID 41099900) is N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide is C[C@H]1CCc2c(sc(NC(=O)Cc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is FZPGLTFKUUHMAB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21FN2OS2/c1-14-6-11-17-20(12-14)30-24(27-21(28)13-15-7-9-16(25)10-8-15)22(17)23-26-18-4-2-3-5-19(18)29-23/h2-5,7-10,14H,6,11-13H2,1H3,(H,27,28)/t14-/m0/s1.

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

N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 436.58 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 41099900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).