[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate

C19H17F2NO5S — CID 8821915

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(F)c(F)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17F2NO5S/c20-14-3-2-13(10-15(14)21)28-8-5-19(24)27-11-18(23)22-12-1-4-16-17(9-12)26-7-6-25-16/h1-4,9-10H,5-8,11H2,(H,22,23)
InChIKeyWOPQJSFBVHBPOF-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.40
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate (PubChem CID 8821915) has the molecular formula C19H17F2NO5S and a molecular weight of 409.41 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
PubChem CID8821915
Molecular FormulaC19H17F2NO5S
Molecular Weight409.41 g/mol
Exact Mass409.08
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(F)c(F)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17F2NO5S/c20-14-3-2-13(10-15(14)21)28-8-5-19(24)27-11-18(23)22-12-1-4-16-17(9-12)26-7-6-25-16/h1-4,9-10H,5-8,11H2,(H,22,23)
InChIKeyWOPQJSFBVHBPOF-UHFFFAOYSA-N
XLogP3.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650866
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821822
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 9042684
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525047
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583455
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355001
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795675
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872009
N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119419882
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 9458262

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate (CID 8821915) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(F)c(F)c1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The InChIKey is WOPQJSFBVHBPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO5S/c20-14-3-2-13(10-15(14)21)28-8-5-19(24)27-11-18(23)22-12-1-4-16-17(9-12)26-7-6-25-16/h1-4,9-10H,5-8,11H2,(H,22,23).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate has a molecular weight of 409.41 g/mol, XLogP of 3.40, 7 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] 3-(3,4-difluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 8821915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).