methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate

C15H13BrINO4 — CID 55612426

IUPACmethyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2cc(Br)ccc2I)oc1C
InChIInChI=1S/C15H13BrINO4/c1-8-11(15(20)21-2)6-10(22-8)7-18-14(19)12-5-9(16)3-4-13(12)17/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyDZUWGYNJBFMNCW-UHFFFAOYSA-N
MW478.08 g/mol
LogP3.67
Rot. Bonds4

About methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 55612426) has the molecular formula C15H13BrINO4 and a molecular weight of 478.08 g/mol. Its IUPAC name is methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID55612426
Molecular FormulaC15H13BrINO4
Molecular Weight478.08 g/mol
Exact Mass476.91
IUPAC Namemethyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2cc(Br)ccc2I)oc1C
InChIInChI=1S/C15H13BrINO4/c1-8-11(15(20)21-2)6-10(22-8)7-18-14(19)12-5-9(16)3-4-13(12)17/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyDZUWGYNJBFMNCW-UHFFFAOYSA-N
XLogP3.67
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.08
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114367941
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
5-bromo-2-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 113227424
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81357144
5-bromo-2-iodo-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103941177
5-bromo-2-iodo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 113246934
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
methyl 5-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119293494
methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107797435
methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107631953
5-bromo-2-iodo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 54896855
methyl 5-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 119731058

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate (CID 55612426) is methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNC(=O)c2cc(Br)ccc2I)oc1C.
What is the InChIKey of methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is DZUWGYNJBFMNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrINO4/c1-8-11(15(20)21-2)6-10(22-8)7-18-14(19)12-5-9(16)3-4-13(12)17/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 478.08 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 55612426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).