[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate

C19H20N2O6S — CID 55375485

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
SMILESO=C(COC(=O)CCNC(=O)c1ccsc1)NCC1COc2ccccc2O1
InChIInChI=1S/C19H20N2O6S/c22-17(21-9-14-10-25-15-3-1-2-4-16(15)27-14)11-26-18(23)5-7-20-19(24)13-6-8-28-12-13/h1-4,6,8,12,14H,5,7,9-11H2,(H,20,24)(H,21,22)
InChIKeyJNQKEVASLYMMGI-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.37
Rot. Bonds8

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate (PubChem CID 55375485) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
PubChem CID55375485
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
SMILESO=C(COC(=O)CCNC(=O)c1ccsc1)NCC1COc2ccccc2O1
InChIInChI=1S/C19H20N2O6S/c22-17(21-9-14-10-25-15-3-1-2-4-16(15)27-14)11-26-18(23)5-7-20-19(24)13-6-8-28-12-13/h1-4,6,8,12,14H,5,7,9-11H2,(H,20,24)(H,21,22)
InChIKeyJNQKEVASLYMMGI-UHFFFAOYSA-N
XLogP1.37
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 55357618
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 55358878
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7433120
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7433955
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7434452
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 7434274
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] pyridine-2-carboxylate
CID 18171369
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8655314
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7433992
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7432898

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate (CID 55375485) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate is O=C(COC(=O)CCNC(=O)c1ccsc1)NCC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate?
The InChIKey is JNQKEVASLYMMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c22-17(21-9-14-10-25-15-3-1-2-4-16(15)27-14)11-26-18(23)5-7-20-19(24)13-6-8-28-12-13/h1-4,6,8,12,14H,5,7,9-11H2,(H,20,24)(H,21,22).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate has a molecular weight of 404.44 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate is sourced from PubChem (CID 55375485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).