ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate

C16H21Br2NO4S — CID 156520250

IUPACethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate
SMILESCCOC(=O)C(Br)CN(CC(Br)C(=O)OCC)Sc1ccccc1
InChIInChI=1S/C16H21Br2NO4S/c1-3-22-15(20)13(17)10-19(11-14(18)16(21)23-4-2)24-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3
InChIKeyDHRDWGQXFHDRET-UHFFFAOYSA-N
MW483.22 g/mol
LogP3.65
Rot. Bonds10

About ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate

ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate (PubChem CID 156520250) has the molecular formula C16H21Br2NO4S and a molecular weight of 483.22 g/mol. Its IUPAC name is ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate
PubChem CID156520250
Molecular FormulaC16H21Br2NO4S
Molecular Weight483.22 g/mol
Exact Mass480.96
IUPAC Nameethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate
SMILESCCOC(=O)C(Br)CN(CC(Br)C(=O)OCC)Sc1ccccc1
InChIInChI=1S/C16H21Br2NO4S/c1-3-22-15(20)13(17)10-19(11-14(18)16(21)23-4-2)24-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3
InChIKeyDHRDWGQXFHDRET-UHFFFAOYSA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.22
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
diethyl 2-bromopropanedioate;toluene
CID 174851876
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
diethyl 2-(2-phenylsulfanylacetyl)propanedioate
CID 65143774
ethyl 2-amino-3-(4-phenylsulfanylphenyl)propanoate;hydrochloride
CID 70109175
ethyl 2-bromo-2-triphenylsilylacetate
CID 134832270
ethyl 5,5-bis(benzylsulfanyl)-2-bromo-4,4-dimethylpentanoate
CID 57287657
N-butyl-N-phenylsulfanylbutan-1-amine
CID 91484736
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
1-ethyl-1-phenylsulfanylurea
CID 22299413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate?
The IUPAC name of ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate (CID 156520250) is ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate.
What is the SMILES notation for ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate?
The canonical SMILES for ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate is CCOC(=O)C(Br)CN(CC(Br)C(=O)OCC)Sc1ccccc1.
What is the InChIKey of ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate?
The InChIKey is DHRDWGQXFHDRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO4S/c1-3-22-15(20)13(17)10-19(11-14(18)16(21)23-4-2)24-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate?
ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate has a molecular weight of 483.22 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate is sourced from PubChem (CID 156520250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).