methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate

C14H14BrNO3S — CID 82841346

IUPACmethyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2ccc(N)cc2Br)o1
InChIInChI=1S/C14H14BrNO3S/c1-8(11-4-5-12(19-11)14(17)18-2)20-13-6-3-9(16)7-10(13)15/h3-8H,16H2,1-2H3
InChIKeyDMGLRPQOEYTYTE-UHFFFAOYSA-N
MW356.24 g/mol
LogP4.26
Rot. Bonds4

About methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate

methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate (PubChem CID 82841346) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate
PubChem CID82841346
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Namemethyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2ccc(N)cc2Br)o1
InChIInChI=1S/C14H14BrNO3S/c1-8(11-4-5-12(19-11)14(17)18-2)20-13-6-3-9(16)7-10(13)15/h3-8H,16H2,1-2H3
InChIKeyDMGLRPQOEYTYTE-UHFFFAOYSA-N
XLogP4.26
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083637
methyl 2-(4-amino-2-bromophenyl)sulfanylpropanoate
CID 82841524
5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79829982
methyl 5-[1-(2-hydroxyphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083735
5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79141045
methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate
CID 79084689
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 5-[1-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]furan-2-carboxylate
CID 79084167
methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate
CID 112726669
methyl 5-[1-(3-bromo-4-fluorophenoxy)ethyl]furan-2-carboxylate
CID 83231703
methyl 5-[1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate
CID 47166886

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate (CID 82841346) is methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Sc2ccc(N)cc2Br)o1.
What is the InChIKey of methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate?
The InChIKey is DMGLRPQOEYTYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-8(11-4-5-12(19-11)14(17)18-2)20-13-6-3-9(16)7-10(13)15/h3-8H,16H2,1-2H3.
What are the key properties of methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate?
methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate has a molecular weight of 356.24 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate is sourced from PubChem (CID 82841346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).