[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H19NO5S — CID 7604850

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)NCCSc1ccccc1
InChIInChI=1S/C19H19NO5S/c21-18(20-8-11-26-15-4-2-1-3-5-15)13-25-19(22)14-6-7-16-17(12-14)24-10-9-23-16/h1-7,12H,8-11,13H2,(H,20,21)
InChIKeyPKSUSXKLCKNIED-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.52
Rot. Bonds7

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7604850) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7604850
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)NCCSc1ccccc1
InChIInChI=1S/C19H19NO5S/c21-18(20-8-11-26-15-4-2-1-3-5-15)13-25-19(22)14-6-7-16-17(12-14)24-10-9-23-16/h1-7,12H,8-11,13H2,(H,20,21)
InChIKeyPKSUSXKLCKNIED-UHFFFAOYSA-N
XLogP2.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate
CID 8953636
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491201
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 18197193
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2355514
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584348
[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580285
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29482335
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7604850) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is PKSUSXKLCKNIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c21-18(20-8-11-26-15-4-2-1-3-5-15)13-25-19(22)14-6-7-16-17(12-14)24-10-9-23-16/h1-7,12H,8-11,13H2,(H,20,21).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7604850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).