5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid

C18H15Cl2FN2O3S — CID 167507694

About 5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid

5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid (PubChem CID 167507694) has the molecular formula C18H15Cl2FN2O3S and a molecular weight of 429.30 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
• PubChem CID: 167507694
• Molecular Formula: C18H15Cl2FN2O3S
• Molecular Weight: 429.30 g/mol
• Exact Mass: 428.02
• IUPAC Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)sc2c1CN(C1=NOC(C)(c3cc(Cl)c(F)c(Cl)c3)C1)C2
• InChI: InChI=1S/C18H15Cl2FN2O3S/c1-8-10-6-23(7-13(10)27-16(8)17(24)25)14-5-18(2,26-22-14)9-3-11(19)15(21)12(20)4-9/h3-4H,5-7H2,1-2H3,(H,24,25)
• InChIKey: LKCOELAMTQEKTH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.30
LogP ≤ 5	5.17
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-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid?

The IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid (CID 167507694) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid?

The canonical SMILES for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid is Cc1c(C(=O)O)sc2c1CN(C1=NOC(C)(c3cc(Cl)c(F)c(Cl)c3)C1)C2.

What is the InChIKey of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid?

The InChIKey is LKCOELAMTQEKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O3S/c1-8-10-6-23(7-13(10)27-16(8)17(24)25)14-5-18(2,26-22-14)9-3-11(19)15(21)12(20)4-9/h3-4H,5-7H2,1-2H3,(H,24,25).

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

5-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid has a molecular weight of 429.30 g/mol, XLogP of 5.17, 2 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-methyl-4H-1,2-oxazol-3-yl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 167507694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).