[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C17H14ClN3O5S — CID 8851396

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 8851396) has the molecular formula C17H14ClN3O5S and a molecular weight of 407.84 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

• Compound Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
• PubChem CID: 8851396
• Molecular Formula: C17H14ClN3O5S
• Molecular Weight: 407.84 g/mol
• Exact Mass: 407.03
• IUPAC Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
• SMILES: Cc1cc(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)no1
• InChI: InChI=1S/C17H14ClN3O5S/c1-9-6-12(21-26-9)20-13(22)8-25-14(23)7-19-17(24)16-15(18)10-4-2-3-5-11(10)27-16/h2-6H,7-8H2,1H3,(H,19,24)(H,20,21,22)
• InChIKey: TUTZBQOOHFWXOI-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 110.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.84
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 8851396) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is Cc1cc(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)no1.

What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

The InChIKey is TUTZBQOOHFWXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5S/c1-9-6-12(21-26-9)20-13(22)8-25-14(23)7-19-17(24)16-15(18)10-4-2-3-5-11(10)27-16/h2-6H,7-8H2,1H3,(H,19,24)(H,20,21,22).

What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 407.84 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 8851396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).