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

C13H12BrNO3S — CID 43305783

IUPACmethyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1ccc(Br)cc1N
InChIInChI=1S/C13H12BrNO3S/c1-17-13(16)12-8(4-5-18-12)7-19-11-3-2-9(14)6-10(11)15/h2-6H,7,15H2,1H3
InChIKeyUYHOBQQSOXUXGB-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.70
Rot. Bonds4

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

methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 43305783) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate
PubChem CID43305783
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Namemethyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1ccc(Br)cc1N
InChIInChI=1S/C13H12BrNO3S/c1-17-13(16)12-8(4-5-18-12)7-19-11-3-2-9(14)6-10(11)15/h2-6H,7,15H2,1H3
InChIKeyUYHOBQQSOXUXGB-UHFFFAOYSA-N
XLogP3.70
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate (CID 43305783) is methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSc1ccc(Br)cc1N.
What is the InChIKey of methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is UYHOBQQSOXUXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-17-13(16)12-8(4-5-18-12)7-19-11-3-2-9(14)6-10(11)15/h2-6H,7,15H2,1H3.
What are the key properties of methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate?
methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 342.21 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 43305783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).