3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

C19H13Cl2F4NO3S — CID 71471634

About 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid (PubChem CID 71471634) has the molecular formula C19H13Cl2F4NO3S and a molecular weight of 482.28 g/mol. Its IUPAC name is 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
• PubChem CID: 71471634
• Molecular Formula: C19H13Cl2F4NO3S
• Molecular Weight: 482.28 g/mol
• Exact Mass: 480.99
• IUPAC Name: 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
• SMILES: O=C(O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
• InChI: InChI=1S/C19H13Cl2F4NO3S/c20-11-5-8(6-12(21)14(11)22)18(19(23,24)25)7-13(26-29-18)15-9-3-1-2-4-10(9)16(30-15)17(27)28/h5-6H,1-4,7H2,(H,27,28)
• InChIKey: AMNRQBBPFZSZCS-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.28
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?

The IUPAC name of 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid (CID 71471634) is 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid.

What is the SMILES notation for 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?

The canonical SMILES for 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid is O=C(O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2.

What is the InChIKey of 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?

The InChIKey is AMNRQBBPFZSZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F4NO3S/c20-11-5-8(6-12(21)14(11)22)18(19(23,24)25)7-13(26-29-18)15-9-3-1-2-4-10(9)16(30-15)17(27)28/h5-6H,1-4,7H2,(H,27,28).

What are the key properties of 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid?

3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid has a molecular weight of 482.28 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid is sourced from PubChem (CID 71471634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).