1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine

C16H15BrN2OS — CID 64631060

IUPAC1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine
SMILESCNC(CSc1ccc(Br)cn1)c1cc2ccccc2o1
InChIInChI=1S/C16H15BrN2OS/c1-18-13(10-21-16-7-6-12(17)9-19-16)15-8-11-4-2-3-5-14(11)20-15/h2-9,13,18H,10H2,1H3
InChIKeyAIWLASPZHLWSNL-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.64
Rot. Bonds5

About 1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine

1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine (PubChem CID 64631060) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine
PubChem CID64631060
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine
SMILESCNC(CSc1ccc(Br)cn1)c1cc2ccccc2o1
InChIInChI=1S/C16H15BrN2OS/c1-18-13(10-21-16-7-6-12(17)9-19-16)15-8-11-4-2-3-5-14(11)20-15/h2-9,13,18H,10H2,1H3
InChIKeyAIWLASPZHLWSNL-UHFFFAOYSA-N
XLogP4.64
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzofuran-2-yl)-2-ethylsulfanyl-N-methylethanamine
CID 64615500
1-(1-benzofuran-2-yl)-N-ethyl-2-pyrimidin-4-ylsulfanylethanamine
CID 64627448
1-(1-benzofuran-2-yl)-N-methyl-2-(2-methylfuran-3-yl)sulfanylethanamine
CID 107784125
1-(1-benzofuran-2-yl)-2-(5-bromo-3-pyridinyl)-N-methylethanamine
CID 104802037
1-(1-benzofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-methylethanamine
CID 64626414
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(4-ethoxyphenyl)-N-methylethanamine
CID 64629033
1-(1-benzofuran-2-yl)-N-ethyl-2-pyrazin-2-ylsulfanylethanamine
CID 64628226
1-(1-benzofuran-2-yl)-2-benzylsulfanyl-N-methylethanamine
CID 64621206
1-(1-benzofuran-2-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine
CID 105184842
methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate
CID 64566635
1-(1-benzofuran-2-yl)-N-methyl-2-phenylethanamine
CID 61064024
1-(1-benzofuran-2-yl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 63192280

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine (CID 64631060) is 1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine is CNC(CSc1ccc(Br)cn1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine?
The InChIKey is AIWLASPZHLWSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-18-13(10-21-16-7-6-12(17)9-19-16)15-8-11-4-2-3-5-14(11)20-15/h2-9,13,18H,10H2,1H3.
What are the key properties of 1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine?
1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine has a molecular weight of 363.28 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylethanamine is sourced from PubChem (CID 64631060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).