5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine

C13H16BrN3O3S — CID 144681488

IUPAC5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine
SMILESCN(S)c1cc2oc(/C=N/O)c(C=O)c2cc1Br.CNC
InChIInChI=1S/C11H9BrN2O3S.C2H7N/c1-14(18)9-3-10-6(2-8(9)12)7(5-15)11(17-10)4-13-16;1-3-2/h2-5,16,18H,1H3;3H,1-2H3/b13-4+;
InChIKeyGGQRAOVGSHXJMU-GAYQJXMFSA-N
MW374.26 g/mol
LogP2.93
Rot. Bonds3

About 5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine

5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine (PubChem CID 144681488) has the molecular formula C13H16BrN3O3S and a molecular weight of 374.26 g/mol. Its IUPAC name is 5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine.

Molecular Properties

Compound Name5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine
PubChem CID144681488
Molecular FormulaC13H16BrN3O3S
Molecular Weight374.26 g/mol
Exact Mass373.01
IUPAC Name5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine
SMILESCN(S)c1cc2oc(/C=N/O)c(C=O)c2cc1Br.CNC
InChIInChI=1S/C11H9BrN2O3S.C2H7N/c1-14(18)9-3-10-6(2-8(9)12)7(5-15)11(17-10)4-13-16;1-3-2/h2-5,16,18H,1H3;3H,1-2H3/b13-4+;
InChIKeyGGQRAOVGSHXJMU-GAYQJXMFSA-N
XLogP2.93
TPSA78.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine?
The IUPAC name of 5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine (CID 144681488) is 5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine.
What is the SMILES notation for 5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine?
The canonical SMILES for 5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine is CN(S)c1cc2oc(/C=N/O)c(C=O)c2cc1Br.CNC.
What is the InChIKey of 5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine?
The InChIKey is GGQRAOVGSHXJMU-GAYQJXMFSA-N. The full InChI is InChI=1S/C11H9BrN2O3S.C2H7N/c1-14(18)9-3-10-6(2-8(9)12)7(5-15)11(17-10)4-13-16;1-3-2/h2-5,16,18H,1H3;3H,1-2H3/b13-4+;.
What are the key properties of 5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine?
5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine has a molecular weight of 374.26 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(E)-hydroxyiminomethyl]-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carbaldehyde;N-methylmethanamine is sourced from PubChem (CID 144681488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).