N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

C22H20N2O4S — CID 55334887

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 55334887) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 55334887
• Molecular Formula: C22H20N2O4S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.11
• IUPAC Name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
• SMILES: O=C(NC(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2)c1cccs1
• InChI: InChI=1S/C22H20N2O4S/c25-21(23-16-8-9-18-19(14-16)28-11-10-27-18)17(13-15-5-2-1-3-6-15)24-22(26)20-7-4-12-29-20/h1-9,12,14,17H,10-11,13H2,(H,23,25)(H,24,26)
• InChIKey: YMEJSGNNGRFASY-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (CID 55334887) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is O=C(NC(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2)c1cccs1.

What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The InChIKey is YMEJSGNNGRFASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-21(23-16-8-9-18-19(14-16)28-11-10-27-18)17(13-15-5-2-1-3-6-15)24-22(26)20-7-4-12-29-20/h1-9,12,14,17H,10-11,13H2,(H,23,25)(H,24,26).

What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55334887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).