[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C18H11ClFN3O4S — CID 16529311

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 16529311) has the molecular formula C18H11ClFN3O4S and a molecular weight of 419.82 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• PubChem CID: 16529311
• Molecular Formula: C18H11ClFN3O4S
• Molecular Weight: 419.82 g/mol
• Exact Mass: 419.01
• IUPAC Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• SMILES: Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1sccc1C#N
• InChI: InChI=1S/C18H11ClFN3O4S/c1-9-14(16(23-27-9)15-11(19)3-2-4-12(15)20)18(25)26-8-13(24)22-17-10(7-21)5-6-28-17/h2-6H,8H2,1H3,(H,22,24)
• InChIKey: RQHBHMQWDGMMEW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.82
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 16529311) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1sccc1C#N.

What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The InChIKey is RQHBHMQWDGMMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O4S/c1-9-14(16(23-27-9)15-11(19)3-2-4-12(15)20)18(25)26-8-13(24)22-17-10(7-21)5-6-28-17/h2-6H,8H2,1H3,(H,22,24).

What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 419.82 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 16529311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).