1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide

C23H17Cl2F4N3O3S — CID 71468069

About 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide

1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide (PubChem CID 71468069) has the molecular formula C23H17Cl2F4N3O3S and a molecular weight of 562.37 g/mol. Its IUPAC name is 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
• PubChem CID: 71468069
• Molecular Formula: C23H17Cl2F4N3O3S
• Molecular Weight: 562.37 g/mol
• Exact Mass: 561.03
• IUPAC Name: 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
• SMILES: C#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
• InChI: InChI=1S/C23H17Cl2F4N3O3S/c1-2-6-30-17(33)10-31-21(34)20-13-5-3-4-12(13)19(36-20)16-9-22(35-32-16,23(27,28)29)11-7-14(24)18(26)15(25)8-11/h1,7-8H,3-6,9-10H2,(H,30,33)(H,31,34)
• InChIKey: SLZMSQVOFUEICR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.37
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?

The IUPAC name of 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide (CID 71468069) is 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide.

What is the SMILES notation for 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?

The canonical SMILES for 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide is C#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2.

What is the InChIKey of 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?

The InChIKey is SLZMSQVOFUEICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F4N3O3S/c1-2-6-30-17(33)10-31-21(34)20-13-5-3-4-12(13)19(36-20)16-9-22(35-32-16,23(27,28)29)11-7-14(24)18(26)15(25)8-11/h1,7-8H,3-6,9-10H2,(H,30,33)(H,31,34).

What are the key properties of 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?

1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide has a molecular weight of 562.37 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide is sourced from PubChem (CID 71468069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).