(2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C18H16Cl2N2O3S — CID 18158226

About (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

(2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 18158226) has the molecular formula C18H16Cl2N2O3S and a molecular weight of 411.31 g/mol. Its IUPAC name is (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 18158226
• Molecular Formula: C18H16Cl2N2O3S
• Molecular Weight: 411.31 g/mol
• Exact Mass: 410.03
• IUPAC Name: (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• SMILES: Cc1cc(-c2cc(C(=O)OCC3CC3(Cl)Cl)c3c(C)noc3n2)c(C)s1
• InChI: InChI=1S/C18H16Cl2N2O3S/c1-8-4-12(10(3)26-8)14-5-13(15-9(2)22-25-16(15)21-14)17(23)24-7-11-6-18(11,19)20/h4-5,11H,6-7H2,1-3H3
• InChIKey: OUNMMCFGXVTACJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 65.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.31
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 18158226) is (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1cc(-c2cc(C(=O)OCC3CC3(Cl)Cl)c3c(C)noc3n2)c(C)s1.

What is the InChIKey of (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is OUNMMCFGXVTACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3S/c1-8-4-12(10(3)26-8)14-5-13(15-9(2)22-25-16(15)21-14)17(23)24-7-11-6-18(11,19)20/h4-5,11H,6-7H2,1-3H3.

What are the key properties of (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

(2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 411.31 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 18158226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).