[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate

C25H23NO7S — CID 34315307

IUPAC[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESO=C(CCc1ccc2c(c1)OCO2)OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H23NO7S/c27-24(15-31-25(28)8-4-17-3-6-21-22(12-17)33-16-32-21)26(14-19-2-1-11-34-19)18-5-7-20-23(13-18)30-10-9-29-20/h1-3,5-7,11-13H,4,8-10,14-16H2
InChIKeyBPLJIHUQPLYVBC-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.96
Rot. Bonds8

About [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate

[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 34315307) has the molecular formula C25H23NO7S and a molecular weight of 481.53 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID34315307
Molecular FormulaC25H23NO7S
Molecular Weight481.53 g/mol
Exact Mass481.12
IUPAC Name[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESO=C(CCc1ccc2c(c1)OCO2)OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H23NO7S/c27-24(15-31-25(28)8-4-17-3-6-21-22(12-17)33-16-32-21)26(14-19-2-1-11-34-19)18-5-7-20-23(13-18)30-10-9-29-20/h1-3,5-7,11-13H,4,8-10,14-16H2
InChIKeyBPLJIHUQPLYVBC-UHFFFAOYSA-N
XLogP3.96
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 29396533
2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 27995034
2-(4-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 9268063
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 29399593
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 29170449
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17418023
2-(3-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 9457328
2-(4-chloro-2-methylphenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 18274349
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-ium-4-yl-N-(thiophen-2-ylmethyl)acetamide
CID 8009424
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 29351303

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 34315307) is [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate is O=C(CCc1ccc2c(c1)OCO2)OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is BPLJIHUQPLYVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7S/c27-24(15-31-25(28)8-4-17-3-6-21-22(12-17)33-16-32-21)26(14-19-2-1-11-34-19)18-5-7-20-23(13-18)30-10-9-29-20/h1-3,5-7,11-13H,4,8-10,14-16H2.
What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 481.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 34315307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).