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

C21H15Cl2F4N3O2S — CID 175875906

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

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-prop-2-ynyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide (PubChem CID 175875906) has the molecular formula C21H15Cl2F4N3O2S and a molecular weight of 520.34 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-prop-2-ynyl-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]-3-methyl-N-prop-2-ynyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
• PubChem CID: 175875906
• Molecular Formula: C21H15Cl2F4N3O2S
• Molecular Weight: 520.34 g/mol
• Exact Mass: 519.02
• IUPAC Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-prop-2-ynyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
• SMILES: C#CCNC(=O)c1sc2c(c1C)CN(C1=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C1)C2
• InChI: InChI=1S/C21H15Cl2F4N3O2S/c1-3-4-28-19(31)18-10(2)12-8-30(9-15(12)33-18)16-7-20(32-29-16,21(25,26)27)11-5-13(22)17(24)14(23)6-11/h1,5-6H,4,7-9H2,2H3,(H,28,31)
• InChIKey: CQAPVMOOBKBDSR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.34
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-prop-2-ynyl-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]-3-methyl-N-prop-2-ynyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide (CID 175875906) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-prop-2-ynyl-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]-3-methyl-N-prop-2-ynyl-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]-3-methyl-N-prop-2-ynyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is C#CCNC(=O)c1sc2c(c1C)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]-3-methyl-N-prop-2-ynyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide?

The InChIKey is CQAPVMOOBKBDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F4N3O2S/c1-3-4-28-19(31)18-10(2)12-8-30(9-15(12)33-18)16-7-20(32-29-16,21(25,26)27)11-5-13(22)17(24)14(23)6-11/h1,5-6H,4,7-9H2,2H3,(H,28,31).

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

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-prop-2-ynyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide has a molecular weight of 520.34 g/mol, XLogP of 5.37, 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]-3-methyl-N-prop-2-ynyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 175875906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).