2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate

C15H13BrFNO4S — CID 7899436

IUPAC2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)o1)OCCSc1ccccc1F
InChIInChI=1S/C15H13BrFNO4S/c16-13-6-5-11(22-13)15(20)18-9-14(19)21-7-8-23-12-4-2-1-3-10(12)17/h1-6H,7-9H2,(H,18,20)
InChIKeyKPQFRLXRBQOUID-UHFFFAOYSA-N
MW402.24 g/mol
LogP3.25
Rot. Bonds7

About 2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate

2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate (PubChem CID 7899436) has the molecular formula C15H13BrFNO4S and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
PubChem CID7899436
Molecular FormulaC15H13BrFNO4S
Molecular Weight402.24 g/mol
Exact Mass400.97
IUPAC Name2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)o1)OCCSc1ccccc1F
InChIInChI=1S/C15H13BrFNO4S/c16-13-6-5-11(22-13)15(20)18-9-14(19)21-7-8-23-12-4-2-1-3-10(12)17/h1-6H,7-9H2,(H,18,20)
InChIKeyKPQFRLXRBQOUID-UHFFFAOYSA-N
XLogP3.25
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)sulfanylethyl 2-[(4-phenylbenzoyl)amino]acetate
CID 7854674
benzyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899424
2-(4-fluorophenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7883800
2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7883797
2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899388
[(1S)-1-(4-fluorophenyl)ethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899383
5-bromo-N-[2-oxo-2-(2,2,2-trifluoroethoxyamino)ethyl]furan-2-carboxamide
CID 81434793
2-methylsulfanylethyl 3-(2-fluorophenyl)sulfanylpropanoate
CID 78832599
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7703284
5-bromo-N-(3-hydroxy-3-phenylpropyl)furan-2-carboxamide
CID 90499560
5-bromo-N-(2-hydrazinyl-2-oxoethyl)furan-2-carboxamide
CID 10378007
benzyl N-[2-[(5-bromofuran-2-carbonyl)amino]ethyl]carbamate
CID 108571926

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate (CID 7899436) is 2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The canonical SMILES for 2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate is O=C(CNC(=O)c1ccc(Br)o1)OCCSc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The InChIKey is KPQFRLXRBQOUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO4S/c16-13-6-5-11(22-13)15(20)18-9-14(19)21-7-8-23-12-4-2-1-3-10(12)17/h1-6H,7-9H2,(H,18,20).
What are the key properties of 2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate has a molecular weight of 402.24 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate is sourced from PubChem (CID 7899436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).