N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide

C24H20FN3O2S2 — CID 168792528

About N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide (PubChem CID 168792528) has the molecular formula C24H20FN3O2S2 and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide
• PubChem CID: 168792528
• Molecular Formula: C24H20FN3O2S2
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.10
• IUPAC Name: N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide
• SMILES: Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1cc2cc(S3(=O)=NCCC3)ccc2s1
• InChI: InChI=1S/C24H20FN3O2S2/c25-18-5-2-15(3-6-18)16-4-8-20(26)21(13-16)28-24(29)23-14-17-12-19(7-9-22(17)31-23)32(30)11-1-10-27-32/h2-9,12-14H,1,10-11,26H2,(H,28,29)
• InChIKey: GRHBFBLJMJITKX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 84.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide (CID 168792528) is N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide is Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1cc2cc(S3(=O)=NCCC3)ccc2s1.

What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide?

The InChIKey is GRHBFBLJMJITKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S2/c25-18-5-2-15(3-6-18)16-4-8-20(26)21(13-16)28-24(29)23-14-17-12-19(7-9-22(17)31-23)32(30)11-1-10-27-32/h2-9,12-14H,1,10-11,26H2,(H,28,29).

What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide?

N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 168792528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).