ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate

C14H14BrNO3S — CID 82841021

IUPACethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1ccc(N)cc1Br
InChIInChI=1S/C14H14BrNO3S/c1-2-18-14(17)10-5-6-19-12(10)8-20-13-4-3-9(16)7-11(13)15/h3-7H,2,8,16H2,1H3
InChIKeyOYOYRAYYRLWHGN-UHFFFAOYSA-N
MW356.24 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate

ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 82841021) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate
PubChem CID82841021
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Nameethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CSc1ccc(N)cc1Br
InChIInChI=1S/C14H14BrNO3S/c1-2-18-14(17)10-5-6-19-12(10)8-20-13-4-3-9(16)7-11(13)15/h3-7H,2,8,16H2,1H3
InChIKeyOYOYRAYYRLWHGN-UHFFFAOYSA-N
XLogP4.09
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 54.09
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 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate
CID 43302927
2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
CID 43244832
ethyl 2-[(3-aminophenoxy)methyl]furan-3-carboxylate
CID 54909106
2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 79134512
ethyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)furan-3-carboxylate
CID 51072366
ethyl 2-[(5-bromo-2-hydroxybenzoyl)oxymethyl]furan-3-carboxylate
CID 16525393
2-(4-amino-2-bromophenyl)sulfanyl-N-ethyl-N-methylacetamide
CID 82841917
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 18145318
ethyl 2-[[(4-bromo-1-methylpyrrol-2-yl)methyl-methylamino]methyl]furan-3-carboxylate
CID 71853174
2-[(2-amino-5-bromophenyl)sulfanylmethyl]furan-3-carbohydrazide
CID 79533926
3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 82840739
ethyl 5-amino-2-(2,4-dibromoanilino)benzoate
CID 63423028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate (CID 82841021) is ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CSc1ccc(N)cc1Br.
What is the InChIKey of ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is OYOYRAYYRLWHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-2-18-14(17)10-5-6-19-12(10)8-20-13-4-3-9(16)7-11(13)15/h3-7H,2,8,16H2,1H3.
What are the key properties of ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate?
ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 356.24 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 82841021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).