[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H19NO5S — CID 7830684

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7830684) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7830684
• Molecular Formula: C19H19NO5S
• Molecular Weight: 373.43 g/mol
• Exact Mass: 373.10
• IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: O=C(COC(=O)c1csc2c1CCCC2)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H19NO5S/c21-18(20-12-5-6-15-16(9-12)24-8-7-23-15)10-25-19(22)14-11-26-17-4-2-1-3-13(14)17/h5-6,9,11H,1-4,7-8,10H2,(H,20,21)
• InChIKey: OXDIBUACQRCPPG-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.43
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7830684) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is O=C(COC(=O)c1csc2c1CCCC2)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is OXDIBUACQRCPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c21-18(20-12-5-6-15-16(9-12)24-8-7-23-15)10-25-19(22)14-11-26-17-4-2-1-3-13(14)17/h5-6,9,11H,1-4,7-8,10H2,(H,20,21).

What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7830684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).