[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C18H16N2O6S — CID 9062488

About [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 9062488) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• PubChem CID: 9062488
• Molecular Formula: C18H16N2O6S
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.07
• IUPAC Name: [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
• SMILES: COc1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C#N)cc2c1OCCO2
• InChI: InChI=1S/C18H16N2O6S/c1-10(16(21)20-17-11(9-19)3-6-27-17)26-18(22)12-7-13(23-2)15-14(8-12)24-4-5-25-15/h3,6-8,10H,4-5H2,1-2H3,(H,20,21)/t10-/m1/s1
• InChIKey: KYYFKUWZFMMYNF-SNVBAGLBSA-N
• XLogP: 2.58
• TPSA: 106.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.40
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The IUPAC name of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 9062488) is [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

What is the SMILES notation for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The canonical SMILES for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C#N)cc2c1OCCO2.

What is the InChIKey of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

The InChIKey is KYYFKUWZFMMYNF-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-10(16(21)20-17-11(9-19)3-6-27-17)26-18(22)12-7-13(23-2)15-14(8-12)24-4-5-25-15/h3,6-8,10H,4-5H2,1-2H3,(H,20,21)/t10-/m1/s1.

What are the key properties of [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?

[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 9062488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).