[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

C22H19Cl2N3O3S — CID 2805244

About [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 2805244) has the molecular formula C22H19Cl2N3O3S and a molecular weight of 476.39 g/mol. Its IUPAC name is [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• PubChem CID: 2805244
• Molecular Formula: C22H19Cl2N3O3S
• Molecular Weight: 476.39 g/mol
• Exact Mass: 475.05
• IUPAC Name: [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1sccc1-n1c(C)ccc1C
• InChI: InChI=1S/C22H19Cl2N3O3S/c1-12-7-8-13(2)27(12)17-9-10-31-18(17)11-29-22(28)25-20-14(3)30-26-21(20)19-15(23)5-4-6-16(19)24/h4-10H,11H2,1-3H3,(H,25,28)
• InChIKey: WJLHMFPIGQKHAM-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.39
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

The IUPAC name of [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (CID 2805244) is [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

What is the SMILES notation for [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

The canonical SMILES for [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1sccc1-n1c(C)ccc1C.

What is the InChIKey of [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

The InChIKey is WJLHMFPIGQKHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S/c1-12-7-8-13(2)27(12)17-9-10-31-18(17)11-29-22(28)25-20-14(3)30-26-21(20)19-15(23)5-4-6-16(19)24/h4-10H,11H2,1-3H3,(H,25,28).

What are the key properties of [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?

[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 476.39 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 2805244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).