5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide

C19H15Cl2F4N3O2S — CID 167507781

About 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide (PubChem CID 167507781) has the molecular formula C19H15Cl2F4N3O2S and a molecular weight of 496.31 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
• PubChem CID: 167507781
• Molecular Formula: C19H15Cl2F4N3O2S
• Molecular Weight: 496.31 g/mol
• Exact Mass: 495.02
• IUPAC Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
• SMILES: CCNC(=O)c1cc2c(s1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C19H15Cl2F4N3O2S/c1-2-26-17(29)13-3-9-7-28(8-14(9)31-13)15-6-18(30-27-15,19(23,24)25)10-4-11(20)16(22)12(21)5-10/h3-5H,2,6-8H2,1H3,(H,26,29)
• InChIKey: YPAZVERQAWSASU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.31
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

The IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide (CID 167507781) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide.

What is the SMILES notation for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

The canonical SMILES for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is CCNC(=O)c1cc2c(s1)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2.

What is the InChIKey of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

The InChIKey is YPAZVERQAWSASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F4N3O2S/c1-2-26-17(29)13-3-9-7-28(8-14(9)31-13)15-6-18(30-27-15,19(23,24)25)10-4-11(20)16(22)12(21)5-10/h3-5H,2,6-8H2,1H3,(H,26,29).

What are the key properties of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide has a molecular weight of 496.31 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-ethyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 167507781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).